3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 723262
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCC(C1)(N)C(=O)O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-27-15-7-5-14(6-8-15)18-16(24-10-3-2-4-17(24)22-18)12-23-11-9-20(21,13-23)19(25)26/h2-8,10H,9,11-13,21H2,1H3,(H,25,26)
• InChIKey: QVMWXXHUGLRZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1967301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4488369
• LogD (pH = 7.4): -1.0995265
• Log P: -1.105922
• 摩尔折射率: 102.2248 cm^3
• 极化性: 40.63143 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.42
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5