2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 402987
• 分子式: C21H27F3N2O4
• 平均质量: 428.4452896
• 单一同位素质量: 428.19229201
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(C(C)C)CCOC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C21H27F3N2O4/c1-5-25-17(27)12-20(19(25)29,13-18(28)26(14(2)3)9-10-30-4)15-7-6-8-16(11-15)21(22,23)24/h6-8,11,14H,5,9-10,12-13H2,1-4H3
• InChIKey: ZURWAPOBPQJTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1888092
• LogD (pH = 7.4): 2.1888094
• Log P: 2.1888094
• 摩尔折射率: 105.1638 cm^3
• 极化性: 39.72344 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5