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

• ChemBase编号: 442744
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H36N2O3/c1-28(2,33)14-12-22-8-10-23(11-9-22)21-31-18-15-29(16-19-31)20-25(29)27(32)30-17-13-24-6-4-5-7-26(24)34-3/h4-11,25,33H,13,15-21H2,1-3H3,(H,30,32)
• InChIKey: ZLBLFIDKOGKGFI-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-(2-methoxyphenyl)ethyl]-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-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79755896
• LogD (pH = 7.4): 2.516946
• Log P: 3.786936
• 摩尔折射率: 134.2586 cm^3
• 极化性: 52.69934 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8