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

• ChemBase编号: 368015
• 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)N(CCO)C)(C(=O)O)C)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C17H23ClN2O4/c1-17(16(23)24)10-13(15(22)19(2)8-9-21)14(20(17)3)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,23,24)/t13-,14-,17-/m0/s1
• InChIKey: PSDQPBWPWARKIU-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5352887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2933564
• LogD (pH = 7.4): -1.2984391
• Log P: -1.2933961
• 摩尔折射率: 91.1537 cm^3
• 极化性: 35.646572 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -5.0
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5