C20H21NO4 1-Pyrrolidinecarboxylic asid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Pwopriyete fizik kle | Valè | Kondisyon |
| Pwa molekilè | 339.39 | - |
| Pwen bouyi (Prevwa) | 549.8±40.0 °C | Press: 760 Torr |
| Dansite (Prevwa) | 1.318±0.06 g/cm3 | Tanperati: 20 °C;Press: 760 Torr |
| pKa (Prevwa) | 14.53±0.40 | Tanperati ki pi asid: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomerik SMILES 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 kle
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Lòt Non pou sibstans sa a
1-Pyrrolidinecarboxylic asid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI);9H-Fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2-(hydroxymethyl) -1-pyrrolidinecarboxylate (ACI);(3R,5S)-N-Fmoc-3-Idroksipirrolidin-5-Metanòl
| Pwopriyete ki disponib |
| Byolojik |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
| Tèmik |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 49.6 | pH 1;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 2;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 3;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 4;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 5;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 6;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 7;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 8;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 9;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 49.6 | pH 10;Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 569 | pH 1;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 2;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 3;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 4;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 5;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 6;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 7;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 8;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 9;Tanperati: 25 °C | (1) ACD |
| Koc | 569 | pH 10;Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | 2.53 | pH 1;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 2;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 3;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 4;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 5;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 6;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 7;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 8;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 9;Tanperati: 25 °C | (1) ACD |
| logD | 2.53 | pH 10;Tanperati: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 0.078 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 1;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 2;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 3;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 4;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 5;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 6;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 7;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 8;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 9;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | pH 10;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.078 g/L | Dlo san tampon pH 7.00;Tanperati: 25 °C | (1) ACD |
| Solibilite entrinsèk molè | 2.3 x 10-4 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 1;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 2;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 3;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 4;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 5;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 6;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 7;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 8;Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 9;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | pH 10;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.3 x 10-4 mol/L | Dlo san tampon pH 7.00;Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 339.39 | ||
| pKa | 14.53±0.40 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
| Presyon vapè | 6.35 x 10-13 Torr | Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.318±0.06 g/cm3 | Tanperati: 20 °C;Press: 760 Torr | (1) ACD |
| Volim molè | 257.3±3.0 cm3/mol | Tanperati: 20 °C;Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 6 | (1) ACD | |
| H Aseptè | 5 | (1) ACD | |
| H Donatè | 2 | (1) ACD | |
| H Sòm donatè/akseptè | 7 | (1) ACD | |
| logP | 2.534±0.636 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 339.39 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Zòn Sifas Polè | 70.0 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Tèmik
| Pwopriyete | Valè | Kondisyon | Sous |
| Pwen bouyi | 549.8±40.0 °C | Press: 760 Torr | (1) ACD |
| Entalpi nan Vaporizasyon | 87.32±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 286.3±27.3 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
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