(2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 408863
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)ccc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H22N2O4/c21-16(12-5-1-2-6-12)19-14-8-3-7-13(11-14)17(22)20-10-4-9-15(20)18(23)24/h3,7-8,11-12,15H,1-2,4-6,9-10H2,(H,19,21)(H,23,24)/t15-/m0/s1
• InChIKey: ZLZZLLJECAJHJE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-{3-[(cyclopentylcarbonyl)amino]benzoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3537338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14186324
• LogD (pH = 7.4): -1.1405358
• Log P: 2.2736192
• 摩尔折射率: 89.7649 cm^3
• 极化性: 33.714108 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.42
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4