4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol

• ChemBase编号: 543484
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1ccc(cc1)O
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-16-20(18-5-3-2-4-6-18)15-23(17-24)11-13-25(14-12-23)22(27)19-7-9-21(26)10-8-19/h2-10,20,26H,11-17H2,1H3
• InChIKey: KEIATPPWIYFRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol
• IUPAC传统名: 4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol
• 别名: 4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.412054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.005050749
• LogD (pH = 7.4): 1.4211744
• Log P: 2.2582662
• 摩尔折射率: 109.0139 cm^3
• 极化性: 41.773018 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2