1-cyclopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 124185
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: C1(C(N(C(=O)C1)C1CC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1cccnc1)C1CC1
• InChI: InChI=1S/C13H14N2O3/c16-11-6-10(13(17)18)12(15(11)9-3-4-9)8-2-1-5-14-7-8/h1-2,5,7,9-10,12H,3-4,6H2,(H,17,18)
• InChIKey: AIULLCUFHFFGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: 1-cyclopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 162218538
• PubChem CID: 49651987

理论计算性质

• Acid pKa: 3.8281386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4657222
• LogD (pH = 7.4): -3.0710502
• Log P: -0.8343074
• 摩尔折射率: 62.5776 cm^3
• 极化性: 24.472916 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