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

• ChemBase编号: 784430
• 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)NCCCOC)c1cc(Cl)ccc1)C
• Canonical SMILES: COCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C17H23ClN2O4/c1-20-14(17(22)23)10-13(16(21)19-7-4-8-24-2)15(20)11-5-3-6-12(18)9-11/h3,5-6,9,13-15H,4,7-8,10H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-,15-/m0/s1
• InChIKey: FNMHEOGKXXWBKY-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.443277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2458148
• LogD (pH = 7.4): -1.2550461
• Log P: -1.2458013
• 摩尔折射率: 91.1603 cm^3
• 极化性: 35.71691 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.15
• LOG S: -4.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7