(1R,3S,5S)-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 642646
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nc(c1C)C)N(C)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H24N4O/c1-9-10(2)16-15(18(3)4)17-14(9)19-11-5-6-12(19)8-13(20)7-11/h11-13,20H,5-8H2,1-4H3/t11-,12+,13+
• InChIKey: QLXZULWMDJTOTQ-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39424175
• LogD (pH = 7.4): 1.7215929
• Log P: 2.0272496
• 摩尔折射率: 82.0774 cm^3
• 极化性: 30.082016 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.81
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2