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

• ChemBase编号: 492852
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)CN)C
• Canonical SMILES: NCc1cc(nc(n1)C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C13H20N4O/c1-8-15-9(7-14)4-13(16-8)17-10-2-3-11(17)6-12(18)5-10/h4,10-12,18H,2-3,5-7,14H2,1H3/t10-,11+,12+
• InChIKey: GGWOWTXGQCWATE-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[6-(aminomethyl)-2-methylpyrimidin-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: 2
• LogD (pH = 5.5): -2.2636294
• LogD (pH = 7.4): -0.58090365
• Log P: 0.5125817
• 摩尔折射率: 70.6457 cm^3
• 极化性: 26.860916 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: 0.6
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2