2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 571531
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)12-5-3-9-18-14(12)11-19-10-4-7-15(19)13-6-1-2-8-17-13/h1-3,5-6,8-9,15H,4,7,10-11H2,(H,20,21)
• InChIKey: QAUDXAKDTNBPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1547942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9228116
• LogD (pH = 7.4): -1.4991316
• Log P: -0.909894
• 摩尔折射率: 78.3976 cm^3
• 极化性: 30.451502 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.01
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4