(2S,4S,5R)-5-(3-chlorophenyl)-4-[(4-hydroxybutyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 654226
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCCCO)c1cc(Cl)ccc1)C
• Canonical SMILES: OCCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C17H23ClN2O4/c1-20-14(17(23)24)10-13(16(22)19-7-2-3-8-21)15(20)11-5-4-6-12(18)9-11/h4-6,9,13-15,21H,2-3,7-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,14-,15-/m0/s1
• InChIKey: ZORTWBVZNWAPQI-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(3-chlorophenyl)-4-[(4-hydroxybutyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(3-chlorophenyl)-4-[(4-hydroxybutyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(3-chlorophenyl)-4-{[(4-hydroxybutyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4915239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3712733
• LogD (pH = 7.4): -1.3805022
• Log P: -1.3712679
• 摩尔折射率: 91.0537 cm^3
• 极化性: 35.647205 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.53
• LOG S: -4.31
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7