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

• ChemBase编号: 724382
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)ncc(c1N(C)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-9-8-15-14(16-13(9)17(2)3)18-10-4-5-11(18)7-12(19)6-10/h8,10-12,19H,4-7H2,1-3H3/t10-,11+,12+
• InChIKey: YAOXCLNCRNEQHQ-GDNZZTSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85994345
• LogD (pH = 7.4): 1.8211259
• Log P: 1.8958793
• 摩尔折射率: 77.4859 cm^3
• 极化性: 28.320776 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: 1.42
• LOG S: -2.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2