2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 328909
• 分子式: C25H25F3N2O3
• 平均质量: 458.4728096
• 单一同位素质量: 458.18172733
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(cc1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H25F3N2O3/c1-16-6-8-17(9-7-16)15-29(2)21(31)13-24(14-22(32)30(23(24)33)20-10-11-20)18-4-3-5-19(12-18)25(26,27)28/h3-9,12,20H,10-11,13-15H2,1-2H3
• InChIKey: KBWRFJIOFHGNKW-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-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.809053
• LogD (pH = 7.4): 3.809053
• Log P: 3.809053
• 摩尔折射率: 117.0693 cm^3
• 极化性: 44.018105 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6