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

• ChemBase编号: 452456
• 分子式: C25H25F3N2O3
• 平均质量: 458.4728096
• 单一同位素质量: 458.18172733
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ccccc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N2O3/c1-29(13-12-17-6-3-2-4-7-17)21(31)15-24(16-22(32)30(23(24)33)20-10-11-20)18-8-5-9-19(14-18)25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3
• InChIKey: GZGQOLXYMWWBKQ-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-phenylethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5842927
• LogD (pH = 7.4): 3.584293
• Log P: 3.584293
• 摩尔折射率: 116.7831 cm^3
• 极化性: 44.093025 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: 3.74
• LOG S: -6.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7