2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 385649
• 分子式: C26H26F4N2O3
• 平均质量: 490.4898528
• 单一同位素质量: 490.18795558
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1c(C(F)(F)F)cccc1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N2O3/c1-31(16-17-8-2-5-11-19(17)26(28,29)30)22(33)14-25(20-12-6-7-13-21(20)27)15-23(34)32(24(25)35)18-9-3-4-10-18/h2,5-8,11-13,18H,3-4,9-10,14-16H2,1H3
• InChIKey: ZDAYTKNGRBYFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.48331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.327471
• LogD (pH = 7.4): 4.327471
• Log P: 4.327471
• 摩尔折射率: 121.4465 cm^3
• 极化性: 45.68439 Å^3
• 极化表面积: 57.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.99
• 极化表面积: 57.69 Å^2