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

• ChemBase编号: 671114
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(N1CCC2(CC1)CCN(CCC2)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-22(2,27)11-9-19-5-7-20(8-6-19)21(26)25-17-13-23(14-18-25)10-4-15-24(3)16-12-23/h5-8,27H,4,10,12-18H2,1-3H3
• InChIKey: HLMXBVZEBXXXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6706417
• LogD (pH = 7.4): 0.1323839
• Log P: 2.799989
• 摩尔折射率: 108.7262 cm^3
• 极化性: 42.208157 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: 2.82
• LOG S: -4.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3