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

• ChemBase编号: 717983
• 分子式: C26H23F3N2O4
• 平均质量: 484.4670296
• 单一同位素质量: 484.16099189
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC2(C(C2)C(=O)NCc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H23F3N2O4/c27-26(28,29)18-7-3-1-5-16(18)15-30-23(33)19-14-25(19)9-11-31(12-10-25)24(34)22-13-20(32)17-6-2-4-8-21(17)35-22/h1-8,13,19H,9-12,14-15H2,(H,30,33)
• InChIKey: GXQPOVFSBRZSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1530223
• LogD (pH = 7.4): 3.1530223
• Log P: 3.1530225
• 摩尔折射率: 123.1176 cm^3
• 极化性: 45.667084 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -6.31
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4