3-amino-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 720676
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCC(C1)(N)C(=O)O)c(n2)C
• InChI: InChI=1S/C14H17ClN4O2/c1-9-11(19-6-10(15)2-3-12(19)17-9)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,20,21)
• InChIKey: BEEQYBOADDBPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3054228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.871237
• LogD (pH = 7.4): -2.1025105
• Log P: -2.1110137
• 摩尔折射率: 80.3937 cm^3
• 极化性: 30.856533 Å^3
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.55
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 3