8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 538050
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1C(=O)CC2(C1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-19(2,24)8-7-16-3-5-17(6-4-16)14-22-11-9-20(10-12-22)13-18(23)21-15-20/h3-6,24H,7-15H2,1-2H3,(H,21,23)
• InChIKey: XHDBPZMNQLURDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.423704
• LogD (pH = 7.4): 0.15346792
• Log P: 1.793973
• 摩尔折射率: 97.494 cm^3
• 极化性: 37.928196 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: 1.03
• LOG S: -2.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5