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

• ChemBase编号: 776295
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCOC)(C(=O)O)C)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C17H23ClN2O4/c1-17(16(22)23)10-13(15(21)19-8-9-24-3)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13-,14-,17-/m0/s1
• InChIKey: CVJLWRTYLBBZOT-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3905445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8741976
• LogD (pH = 7.4): -0.8799892
• Log P: -0.8742071
• 摩尔折射率: 91.0082 cm^3
• 极化性: 35.716274 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.15
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6