3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}propanamide

• ChemBase编号: 437522
• 分子式: C26H25F3N2O3
• 平均质量: 470.4835096
• 单一同位素质量: 470.18172733
• SMILES: C(Oc1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C26H25F3N2O3/c27-26(28,29)34-22-7-3-4-19(15-22)17-30-23(32)10-12-25(13-11-24(33)31-25)16-18-8-9-20-5-1-2-6-21(20)14-18/h1-9,14-15H,10-13,16-17H2,(H,30,32)(H,31,33)
• InChIKey: GUWRPYVZNHWYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.874692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.982513
• LogD (pH = 7.4): 4.982513
• Log P: 4.982513
• 摩尔折射率: 117.5763 cm^3
• 极化性: 47.318703 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 4.81
• LOG S: -4.95
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8