(2S,4S,5R)-5-(4-chlorophenyl)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 743303
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NC(CO)CO)(C(=O)O)C)C
• Canonical SMILES: OCC(NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)CO
• InChI: InChI=1S/C17H23ClN2O5/c1-17(16(24)25)7-13(15(23)19-12(8-21)9-22)14(20(17)2)10-3-5-11(18)6-4-10/h3-6,12-14,21-22H,7-9H2,1-2H3,(H,19,23)(H,24,25)/t13-,14-,17-/m0/s1
• InChIKey: DWZIVJWRWSWESX-ZQIUZPCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.460464
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1472225
• LogD (pH = 7.4): -2.1538153
• Log P: -2.1472354
• 摩尔折射率: 92.2195 cm^3
• 极化性: 36.31184 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.65
• LOG S: -4.53
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6