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

• ChemBase编号: 856682
• 分子式: C23H25F3N2O2S
• 平均质量: 450.5170096
• 单一同位素质量: 450.15888371
• SMILES: C(c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2cccc(c2)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C23H25F3N2O2S/c1-31-19-7-5-16(6-8-19)14-22(12-10-21(30)28-22)11-9-20(29)27-15-17-3-2-4-18(13-17)23(24,25)26/h2-8,13H,9-12,14-15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: VGPBGSXSKWKOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0679903
• LogD (pH = 7.4): 4.0679903
• Log P: 4.0679903
• 摩尔折射率: 116.7884 cm^3
• 极化性: 44.06467 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: 4.05
• LOG S: -4.86
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7