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

• ChemBase编号: 334133
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2c(C)nc3n2cccc3)C)CCC(=O)N1
• InChI: InChI=1S/C25H29FN4O3/c1-17-20(30-13-5-4-6-22(30)27-17)16-29(2)24(32)10-12-25(11-9-23(31)28-25)15-18-7-8-19(26)21(14-18)33-3/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,28,31)
• InChIKey: ZKCDFEMPEROWID-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-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.516274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9381057
• LogD (pH = 7.4): 1.5863215
• Log P: 1.6083063
• 摩尔折射率: 123.9795 cm^3
• 极化性: 46.94823 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.02
• LOG S: -3.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7