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

• ChemBase编号: 627399
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(c2c(C)cccc2)CCC1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H20N2O2/c1-13-6-2-3-7-14(13)17-9-5-11-20(17)12-16-15(18(21)22)8-4-10-19-16/h2-4,6-8,10,17H,5,9,11-12H2,1H3,(H,21,22)
• InChIKey: GBFLGULREGJXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1155477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41188198
• LogD (pH = 7.4): 0.3737595
• Log P: 0.41173816
• 摩尔折射率: 86.0428 cm^3
• 极化性: 33.113728 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.17
• LOG S: -4.07
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4