N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 849460
• 分子式: C23H24F4N2O2
• 平均质量: 436.4424728
• 单一同位素质量: 436.1773909
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(ccc1F)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H24F4N2O2/c1-15-2-4-16(5-3-15)13-22(11-9-21(31)29-22)10-8-20(30)28-14-17-12-18(23(25,26)27)6-7-19(17)24/h2-7,12H,8-11,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: KNGIUNZDZQILHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.244101
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0958962
• LogD (pH = 7.4): 4.095896
• Log P: 4.0958962
• 摩尔折射率: 109.2871 cm^3
• 极化性: 40.709187 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.82
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7