(3S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 496956
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)NC1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c23-18(21-15-8-4-5-9-15)10-11-19(24)22-12-16(17(13-22)20(25)26)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,21,23)(H,25,26)/t16-,17+/m0/s1
• InChIKey: SENGHFGIIVHRIK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.203442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018842136
• LogD (pH = 7.4): -1.7345246
• Log P: 1.2965881
• 摩尔折射率: 96.4782 cm^3
• 极化性: 37.605526 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: 1.76
• LOG S: -3.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6