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

• ChemBase编号: 457386
• 分子式: C27H27F3N2O2
• 平均质量: 468.5106896
• 单一同位素质量: 468.20246277
• SMILES: C(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N2O2/c28-27(29,30)23-9-6-19(7-10-23)13-16-31-24(33)11-14-26(15-12-25(34)32-26)18-20-5-8-21-3-1-2-4-22(21)17-20/h1-10,17H,11-16,18H2,(H,31,33)(H,32,34)
• InChIKey: PXAJLTIGKWLZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.717911
• LogD (pH = 7.4): 4.717911
• Log P: 4.7179112
• 摩尔折射率: 125.2347 cm^3
• 极化性: 48.433094 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: 4.81
• LOG S: -5.78
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8