N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 357348
• 分子式: C27H27F3N2O2
• 平均质量: 468.5106896
• 单一同位素质量: 468.20246277
• SMILES: C(c1c(CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)C)cccc1)(F)(F)F
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccccc1C(F)(F)F)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H27F3N2O2/c1-32(18-21-8-3-5-12-23(21)27(28,29)30)25(34)14-16-26(15-13-24(33)31-26)17-20-10-6-9-19-7-2-4-11-22(19)20/h2-12H,13-18H2,1H3,(H,31,33)
• InChIKey: WKCIIFAKHMNERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.814442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.652926
• LogD (pH = 7.4): 4.652926
• Log P: 4.652926
• 摩尔折射率: 125.3764 cm^3
• 极化性: 48.431503 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.79
• LOG S: -4.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7