N-cyclohexyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 527791
• 分子式: C23H27F3N2O3
• 平均质量: 436.4672896
• 单一同位素质量: 436.19737739
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCCCC1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O3/c1-27(17-8-3-2-4-9-17)19(29)13-22(14-20(30)28(21(22)31)18-10-11-18)15-6-5-7-16(12-15)23(24,25)26/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3
• InChIKey: RMGUFIJKPBMDIN-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.3704288
• LogD (pH = 7.4): 3.370429
• Log P: 3.370429
• 摩尔折射率: 108.4297 cm^3
• 极化性: 41.200768 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5