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

• ChemBase编号: 453915
• 分子式: C21H23F3N2O4
• 平均质量: 424.4135296
• 单一同位素质量: 424.16099189
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCOC1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1COCC1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O4/c1-25(16-7-8-30-12-16)17(27)10-20(11-18(28)26(19(20)29)15-5-6-15)13-3-2-4-14(9-13)21(22,23)24/h2-4,9,15-16H,5-8,10-12H2,1H3
• InChIKey: GXRHGSODNWLWJW-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-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4723847
• LogD (pH = 7.4): 1.4723848
• Log P: 1.4723848
• 摩尔折射率: 101.0256 cm^3
• 极化性: 38.323357 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5