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

• ChemBase编号: 686152
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCO)(C(=O)O)C)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-16(15(22)23)9-12(14(21)18-7-8-20)13(19(16)2)10-3-5-11(17)6-4-10/h3-6,12-13,20H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t12-,13-,16-/m0/s1
• InChIKey: WXOCNMRCFZVDFD-XEZPLFJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4646327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5170693
• LogD (pH = 7.4): -1.5228564
• Log P: -1.51709
• 摩尔折射率: 86.257 cm^3
• 极化性: 33.816494 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.78
• LOG S: -4.42
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5