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

• ChemBase编号: 794022
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-19(24-9-3-2-7-18(24)22-14)20(25)23-10-8-16(13-23)11-15-5-4-6-17(12-15)21(26)27/h2-7,9,12,16H,8,10-11,13H2,1H3,(H,26,27)
• InChIKey: IOBPVXDEXLZBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9635193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61686087
• LogD (pH = 7.4): -0.99713975
• Log P: 1.1236833
• 摩尔折射率: 103.242 cm^3
• 极化性: 38.296944 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: 2.86
• LOG S: -4.29
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4