(4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)methanol

• ChemBase编号: 837532
• 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)c1ccc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-16-21(19-5-3-2-4-6-19)15-23(24)11-13-25(14-12-23)22(27)20-9-7-18(17-26)8-10-20/h2-10,21,26H,11-17H2,1H3
• InChIKey: RCCKCOXUMVKDBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0696367
• LogD (pH = 7.4): 0.045553494
• Log P: 2.3590376
• 摩尔折射率: 109.194 cm^3
• 极化性: 41.78274 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3