2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 351459
• 分子式: C26H25F3N4O3
• 平均质量: 498.4969096
• 单一同位素质量: 498.18787534
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n2c(nc1C)cccc2)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O3/c1-16-20(32-11-4-3-8-21(32)30-16)15-31(2)22(34)13-25(14-23(35)33(24(25)36)19-9-10-19)17-6-5-7-18(12-17)26(27,28)29/h3-8,11-12,19H,9-10,13-15H2,1-2H3
• InChIKey: ZZXWQFPHLCNORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4631062
• LogD (pH = 7.4): 2.111322
• Log P: 2.1333065
• 摩尔折射率: 126.3755 cm^3
• 极化性: 47.033566 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 6