1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]cyclopentane-1-carboxylic acid

• ChemBase编号: 698619
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)O)CCCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c21-14-8-13(11-20(14)10-12-4-3-7-18-9-12)15(22)19-17(16(23)24)5-1-2-6-17/h3-4,7,9,13H,1-2,5-6,8,10-11H2,(H,19,22)(H,23,24)
• InChIKey: VTBHHYSVQOWUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]cyclopentane-1-carboxylic acid
• 别名: 1-({[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}amino)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.533622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.689763
• LogD (pH = 7.4): -3.2178195
• Log P: -1.0021766
• 摩尔折射率: 84.9527 cm^3
• 极化性: 33.0719 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -0.76
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5