2-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}phenol

• ChemBase编号: 602376
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1ccc(c(c1)C)O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-14-19(8-9-21(17)26)22(27)25-12-10-23(11-13-25)15-20(16-24(23)2)18-6-4-3-5-7-18/h3-9,14,20,26H,10-13,15-16H2,1-2H3
• InChIKey: VAWFNXXHARZGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}phenol
• 别名: 2-methyl-4-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.780194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.074627265
• LogD (pH = 7.4): 1.1062635
• Log P: 2.2394512
• 摩尔折射率: 109.4002 cm^3
• 极化性: 41.695595 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: 2.93
• LOG S: -3.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2