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

• ChemBase编号: 674387
• 分子式: C22H21ClF4N2O2
• 平均质量: 456.8609528
• 单一同位素质量: 456.12276848
• SMILES: C(c1cc(c(CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)cc1)F)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1F)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClF4N2O2/c23-17-5-1-14(2-6-17)12-21(10-8-20(31)29-21)9-7-19(30)28-13-15-3-4-16(11-18(15)24)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,28,30)(H,29,31)
• InChIKey: KFXXKYJAVQUVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.633414
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1865196
• LogD (pH = 7.4): 4.1865172
• Log P: 4.1865196
• 摩尔折射率: 109.0507 cm^3
• 极化性: 40.915897 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: 4.35
• LOG S: -4.89
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7