4-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 858025
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-3-2-4-19-22-18(13-24(14)19)20(25)23-10-9-16(12-23)11-15-5-7-17(8-6-15)21(26)27/h2-8,13,16H,9-12H2,1H3,(H,26,27)
• InChIKey: AWPNOGOESHEBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1892123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2026955
• LogD (pH = 7.4): -0.46772766
• Log P: 2.2496483
• 摩尔折射率: 103.5507 cm^3
• 极化性: 38.296833 Å^3
• 极化表面积: 74.91 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: 2.59
• LOG S: -4.06
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4