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

• ChemBase编号: 325538
• 分子式: C26H25F3N2O2
• 平均质量: 454.4841096
• 单一同位素质量: 454.18681271
• SMILES: C(c1ccc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)cc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N2O2/c27-26(28,29)22-9-6-18(7-10-22)17-30-23(32)11-13-25(14-12-24(33)31-25)16-19-5-8-20-3-1-2-4-21(20)15-19/h1-10,15H,11-14,16-17H2,(H,30,32)(H,31,33)
• InChIKey: CLYVSECNZQDODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999182
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.42925
• LogD (pH = 7.4): 4.42925
• Log P: 4.42925
• 摩尔折射率: 120.4797 cm^3
• 极化性: 46.59527 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: 4.67
• LOG S: -5.28
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7