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

• ChemBase编号: 324941
• 分子式: C24H23F3N2O3
• 平均质量: 444.4462296
• 单一同位素质量: 444.16607727
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O3/c1-28(15-16-6-3-2-4-7-16)20(30)13-23(14-21(31)29(22(23)32)19-10-11-19)17-8-5-9-18(12-17)24(25,26)27/h2-9,12,19H,10-11,13-15H2,1H3
• InChIKey: BFDOHWFHBMUBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-benzyl-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): 3.2956316
• LogD (pH = 7.4): 3.2956316
• Log P: 3.2956316
• 摩尔折射率: 112.0281 cm^3
• 极化性: 42.266315 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: 3.36
• LOG S: -5.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6