8-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 767980
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1C(=O)CC2(C1)CCN(Cc1ccc(C#CCCO)cc1)CC2
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H24N2O2/c22-12-2-1-3-16-4-6-17(7-5-16)14-21-10-8-19(9-11-21)13-18(23)20-15-19/h4-7,22H,2,8-15H2,(H,20,23)
• InChIKey: ZMIBAONTCATKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.5842495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9730422
• LogD (pH = 7.4): -0.30441108
• Log P: 1.1260966
• 摩尔折射率: 89.4679 cm^3
• 极化性: 35.053627 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.95
• LOG S: -2.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5