2-methyl-4-(4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 462483
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)9-8-17-4-6-18(7-5-17)19(24)23-15-12-21(16-23)10-13-22(3)14-11-21/h4-7,25H,8-16H2,1-3H3
• InChIKey: VJEPCTMENYZFRV-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.95306116
• LogD (pH = 7.4): 0.5506328
• Log P: 2.326145
• 摩尔折射率: 103.0943 cm^3
• 极化性: 39.553764 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4