6-(4-oxo-4-phenylbutanoyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 671013
• 分子式: C26H27F3N2O3
• 平均质量: 472.4993896
• 单一同位素质量: 472.19737739
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C(=O)CCC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H27F3N2O3/c27-26(28,29)20-9-5-4-8-19(20)17-30-24(34)21-16-25(21)12-14-31(15-13-25)23(33)11-10-22(32)18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,30,34)
• InChIKey: CEWPDJIMLWQCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-oxo-4-phenylbutanoyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(4-oxo-4-phenylbutanoyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-oxo-4-phenylbutanoyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2116714
• LogD (pH = 7.4): 3.2116716
• Log P: 3.2116716
• 摩尔折射率: 121.8783 cm^3
• 极化性: 45.900585 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.8
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7