6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 855962
• 分子式: C28H31F3N2O2
• 平均质量: 484.5531496
• 单一同位素质量: 484.2337629
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N2O2/c1-26(2,35)12-11-20-7-9-21(10-8-20)19-33-15-13-27(14-16-33)17-24(27)25(34)32-18-22-5-3-4-6-23(22)28(29,30)31/h3-10,24,35H,13-19H2,1-2H3,(H,32,34)
• InChIKey: KUAUFLOUYYCFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.543594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5444176
• LogD (pH = 7.4): 3.2638047
• Log P: 4.5337944
• 摩尔折射率: 129.0141 cm^3
• 极化性: 49.274498 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.51
• LOG S: -6.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7