2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 354247
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H26N2O2/c1-21-12-4-10-20(19(21)24)11-13-22(16-20)15-18-8-6-17(7-9-18)5-2-3-14-23/h6-9,23H,3-4,10-16H2,1H3
• InChIKey: KZYQJYGWIONIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5417744
• LogD (pH = 7.4): -0.31823835
• Log P: 1.8617071
• 摩尔折射率: 94.4164 cm^3
• 极化性: 36.896378 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5