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

• ChemBase编号: 621318
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: n12c(nc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)cccc2C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cn3c(n2)cccc3C)CCC(=O)N1
• InChI: InChI=1S/C24H27FN4O3/c1-16-4-3-5-21-27-18(15-29(16)21)14-26-22(30)8-10-24(11-9-23(31)28-24)13-17-6-7-19(25)20(12-17)32-2/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: LQDRLCPSPAFOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.341219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0472721
• LogD (pH = 7.4): 1.5986112
• Log P: 1.6142921
• 摩尔折射率: 119.2413 cm^3
• 极化性: 45.11204 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7