2-methyl-4-(3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 766187
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N1CCC2(CC1)CCN(CCC2)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)10-8-19-6-4-7-20(18-19)21(26)25-16-12-23(13-17-25)9-5-14-24(3)15-11-23/h4,6-7,18,27H,5,8-17H2,1-3H3
• InChIKey: MEFOPTCNNIRFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41125593
• LogD (pH = 7.4): 0.39176938
• Log P: 3.0593748
• 摩尔折射率: 112.4503 cm^3
• 极化性: 43.24087 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: 2.38
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4