3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 313464
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c12n(cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)cccc2C
• Canonical SMILES: O=C(NCc1cn2c(n1)c(C)ccc2)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-16-3-2-12-28-15-19(26-22(16)28)14-25-20(29)8-10-23(11-9-21(30)27-23)13-17-4-6-18(24)7-5-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)(H,27,30)
• InChIKey: NNSVVLWVFIWASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.433358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8419452
• LogD (pH = 7.4): 2.5225885
• Log P: 2.547166
• 摩尔折射率: 117.258 cm^3
• 极化性: 44.775146 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.15
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7