2-methyl-4-(3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 392876
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)8-7-17-5-4-6-18(15-17)19(24)23-13-10-21(11-14-23)9-12-22(3)16-21/h4-6,15,25H,7-14,16H2,1-3H3
• InChIKey: KQYVYSIAAVGGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{3-[(2-methyl-2,8-diazaspiro[4.5]dec-8-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): -1.047514
• LogD (pH = 7.4): 0.27088287
• Log P: 2.326145
• 摩尔折射率: 103.0943 cm^3
• 极化性: 39.553806 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