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

• ChemBase编号: 449154
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)N(CC)CC)N
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1[C@@H]2CC[C@H]1C[C@H](C2)O)CC
• InChI: InChI=1S/C15H25N5O/c1-3-19(4-2)13-9-14(18-15(16)17-13)20-10-5-6-11(20)8-12(21)7-10/h9-12,21H,3-8H2,1-2H3,(H2,16,17,18)/t10-,11+,12+
• InChIKey: DAGCLRXKZMADBZ-GDNZZTSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6127721
• LogD (pH = 7.4): 1.7627395
• Log P: 1.8616054
• 摩尔折射率: 86.9558 cm^3
• 极化性: 31.378487 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.97
• LOG S: -3.0
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4