(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 843144
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1([C@@](C[C@H](C(=O)N2CCC(CC2)O)[C@@H]1c1ccc(cc1)Cl)(C(=O)O)C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C19H25ClN2O4/c1-19(18(25)26)11-15(17(24)22-9-7-14(23)8-10-22)16(21(19)2)12-3-5-13(20)6-4-12/h3-6,14-16,23H,7-11H2,1-2H3,(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: NAJDOQWFSQQASM-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(4-hydroxypiperidin-1-yl)carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.529612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2850546
• LogD (pH = 7.4): -1.2907581
• Log P: -1.2850877
• 摩尔折射率: 98.5857 cm^3
• 极化性: 38.594116 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.42
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3