9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 835843
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-21(2,26)10-8-18-4-6-19(7-5-18)16-24-14-12-22(13-15-24)11-9-20(25)23(3)17-22/h4-7,26H,8-17H2,1-3H3
• InChIKey: NDWPUSCVKYLCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(3-hydroxy-3-methylbutyl)benzyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78921723
• LogD (pH = 7.4): 0.75069064
• Log P: 2.4622178
• 摩尔折射率: 106.9917 cm^3
• 极化性: 41.61551 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: 2.31
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5