![C41H39NO6 1-pyrrolidinecarbonzuur, 2-[[BIS (4-methoxyfenyl) fenylm Ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S, 4R)-(9 ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-pyrrolidinecarbonzuur, 2-[[BIS (4-methoxyfenyl) fenylm Ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S, 4R)-(9 CI) Opgelichte afbeelding Image Image Image Image](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-pyrrolidinecarbonzuur, 2-[[BIS (4-methoxyfenyl) fenylm Ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S, 4R)-(9 ci, aci)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 641.75 | - |
| Kookpunt (voorspeld) | 768,7 ± 60,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,237 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 14,50 ± 0,40 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7
Isomere glimlach C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C (OC) C (OC) C (OC) C (OC) C6) C6) C6)
Inchi
Inchi = 1S/C41H39NO6/C1-45-33-20-16-29 (17-21-33) 41 (28-10-4-3-5-11-28,30-18-22-34 (46-2) 23-19-30) 48-26-31-24-32 (43) 25-42 (31) 40 (31) 40 (31) 40 (31) 40 ( 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43H, 24-27H2,1-2H3/T31-, 32+/M0/S1
Inchi sleutel
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 andere namen voor deze stof
1-pyrrolidinecarbonzuur, 2-[[bis (4-methoxyfenyl) fenylmethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S-Trans)-(ZCI); 9H-fluoren-9-ylmethyl (2S, 4R) -2-[[bis (4-methoxyfenyl) fenylmethoxy] methyl] -4-hydroxy-1-pyrrolidinecarboxylaat (ACI)
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1,00 x 106 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 7.70 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 7.70 x 105 | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 8.29 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 8.289 ± 0,729 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 4.7 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 7.3 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.3 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 641.75 | ||
| pka | 14,50 ± 0,40 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -3,24 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 7.42 x 10-25 TORR | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,237 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 518,4 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 12 | (1) ACD | |
| H ACCEPTORS | 7 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 8 | (1) ACD | |
| logp | 8.289 ± 0,729 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 641.75 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 77.5 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 768,7 ± 60,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 117,42 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 418,7 ± 32,9 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
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