3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 845162
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)10-8-19-4-6-20(7-5-19)18-25-16-13-23(14-17-25)11-9-21(26)24(3)15-12-23/h4-7,27H,8-18H2,1-3H3
• InChIKey: VVVLOANDDMNEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[4-(3-hydroxy-3-methylbutyl)benzyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26195028
• LogD (pH = 7.4): 1.4485383
• Log P: 2.7508788
• 摩尔折射率: 111.7467 cm^3
• 极化性: 43.459564 Å^3
• 极化表面积: 43.78 Å^2