3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 353138
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: C(c1c(CCNC(=O)CCC2(NC(=O)CC2)Cc2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-23(25,26)19-9-5-4-8-18(19)12-15-27-20(29)10-13-22(14-11-21(30)28-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,27,29)(H,28,30)
• InChIKey: SPEHYHYHLDBNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.983137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.728434
• LogD (pH = 7.4): 3.7284343
• Log P: 3.7284343
• 摩尔折射率: 108.7845 cm^3
• 极化性: 41.01993 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.07
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8