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

• ChemBase编号: 332300
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n12c(nc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)cccc2C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-6-8-19(9-7-17)14-24(13-11-23(30)27-24)12-10-22(29)25-15-20-16-28-18(2)4-3-5-21(28)26-20/h3-9,16H,10-15H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: OGOLYDZVWZTUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5756629
• LogD (pH = 7.4): 2.1270027
• Log P: 2.1426828
• 摩尔折射率: 117.6029 cm^3
• 极化性: 44.666496 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: 2.67
• LOG S: -3.9
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7