(3S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 681198
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)NC1CCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-14-6-2-5-9-16(14)17-12-23(13-18(17)21(26)27)20(25)11-10-19(24)22-15-7-3-4-8-15/h2,5-6,9,15,17-18H,3-4,7-8,10-13H2,1H3,(H,22,24)(H,26,27)/t17-,18+/m0/s1
• InChIKey: MIMOUJKFKAPZKY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(cyclopentylamino)-4-oxobutanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2831416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5696689
• LogD (pH = 7.4): -1.1651946
• Log P: 1.8100095
• 摩尔折射率: 101.5194 cm^3
• 极化性: 39.366093 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6