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

• ChemBase编号: 353447
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CCc1ccccc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccc1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3/c1-3-29-21(31)16-23(22(29)32,18-10-7-11-19(14-18)24(25,26)27)15-20(30)28(2)13-12-17-8-5-4-6-9-17/h4-11,14H,3,12-13,15-16H2,1-2H3
• InChIKey: NCBHALQVAPGNBC-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-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.475536
• LogD (pH = 7.4): 3.4755363
• Log P: 3.4755363
• 摩尔折射率: 114.3205 cm^3
• 极化性: 42.97678 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -6.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6