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

• ChemBase编号: 578007
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(C)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C21H25F3N2O3/c1-13(2)12-25(3)17(27)10-20(11-18(28)26(19(20)29)16-7-8-16)14-5-4-6-15(9-14)21(22,23)24/h4-6,9,13,16H,7-8,10-12H2,1-3H3
• InChIKey: LRADTUSRLXBPLT-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-methylpropyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.577644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8154616
• LogD (pH = 7.4): 2.8154616
• Log P: 2.8154616
• 摩尔折射率: 101.1597 cm^3
• 极化性: 38.265244 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: 3.1
• LOG S: -5.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5