5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 431595
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2c(nc1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H14N2O3/c18-14-6-12(15(19)20)9-17(14)8-10-5-11-3-1-2-4-13(11)16-7-10/h1-5,7,12H,6,8-9H2,(H,19,20)
• InChIKey: LNEMGTFXIVIUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8137236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55258703
• LogD (pH = 7.4): -2.2105267
• Log P: 0.27572015
• 摩尔折射率: 71.7744 cm^3
• 极化性: 28.975029 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.26
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3