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

• ChemBase编号: 482056
• 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(CCOc1ccc(cc1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H27F3N2O4/c1-17-6-10-21(11-7-17)35-13-12-30(2)22(32)15-25(16-23(33)31(24(25)34)20-8-9-20)18-4-3-5-19(14-18)26(27,28)29/h3-7,10-11,14,20H,8-9,12-13,15-16H2,1-2H3
• InChIKey: VPNFITBNRHTKAI-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-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7286294
• LogD (pH = 7.4): 3.7286296
• Log P: 3.7286296
• 摩尔折射率: 123.0089 cm^3
• 极化性: 46.574677 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: 4.5
• LOG S: -6.86
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8