2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 502951
• 分子式: C26H27F3N2O4
• 平均质量: 488.4987896
• 单一同位素质量: 488.19229201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C26H27F3N2O4/c1-16(17-7-11-21(35-3)12-8-17)30(2)22(32)14-25(15-23(33)31(24(25)34)20-9-10-20)18-5-4-6-19(13-18)26(27,28)29/h4-8,11-13,16,20H,9-10,14-15H2,1-3H3
• InChIKey: XEZHQCUPFYVVQM-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-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.577631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5545354
• LogD (pH = 7.4): 3.5545354
• Log P: 3.5545354
• 摩尔折射率: 122.9101 cm^3
• 极化性: 46.642876 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -6.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6