C20H21NO4 1-pyrrolidinecarbonzuur, 4-hydroxy-2- (hydroxymethyl)-, 9H- fluoren-9-ylmethylester, (2S, 4R)-(9ci, ACI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 339.39 | - |
| Kookpunt (voorspeld) | 549,8 ± 40,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,318 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 14,53 ± 0,40 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4CO
Isomere glimlach C (OC (= O) N1 [C@H] (CO) C [C @@ H] (O) C1) C2C = 3C (C = 4C2 = CC = CC4) = CC = CC3
Inchi
Inchi = 1S/C20H21NO4/C22-11-13-9-14 (23) 10-21 (13) 20 (24) 25-12-19-17-7-3-1-5-15 (17) 16-6-2-4-8-18 (16) 19/H1-8,13-14,19,22-23H, 9-12
H2/T13-, 14+/M0/S1
Inchi sleutel
Scxxardqpgzaju-uonogxrcsa-n
3 andere namen voor deze stof
1-pyrrolidinecarbonzuur, 4-hydroxy-2- (hydroxymethyl)-, 9H-fluoren-9-ylmethylester, (2S-Trans)-(zci); 9H-fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2- (hydroxymethyl) -1-pyrrolidinecarboxylaat (ACI); (3R, 5S) -n-FMOC-3-hydroxypyrrolidine-5-methanol
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 49.6 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 49.6 | 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 | 569 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 569 | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 2.53 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 2.534 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 0,078 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,078 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 2.3 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-4 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 339.39 | ||
| pka | 14,53 ± 0,40 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -3,10 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 6.35 x 10-13 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 | 1,318 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 257,3 ± 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 | 6 | (1) ACD | |
| H ACCEPTORS | 5 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 7 | (1) ACD | |
| logp | 2.534 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 339.39 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 70.0 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 | 549,8 ± 40,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 87,32 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 286,3 ± 27,3 ° 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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