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

• ChemBase编号: 696142
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)NC1CCCC1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-14-5-1-2-6-14)7-8-18(24)22-11-15(16(12-22)19(25)26)13-4-3-9-20-10-13/h3-4,9-10,14-16H,1-2,5-8,11-12H2,(H,21,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: MVTFYNJGJNJOPH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8132355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4377644
• LogD (pH = 7.4): -3.0334194
• Log P: -0.8536799
• 摩尔折射率: 94.3213 cm^3
• 极化性: 36.734882 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.05
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6