(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

• ChemBase编号: 4218
• 分子式: C7H13NO4
• 平均质量: 175.18242
• 单一同位素质量: 175.0844579
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
• Canonical SMILES: O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
• InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• IUPAC传统名: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• 别名: (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

登记号

• PubChem SID: 160967650; 46505662
• PubChem CID: 124434

理论计算性质

JChem

• Acid pKa: 12.129614
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.9980283
• LogD (pH = 7.4): -3.3474844
• Log P: -2.148462
• 摩尔折射率: 39.071 cm^3
• 极化性: 16.30556 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: 0.62
• 溶解度: 7.33e+02 g/l

详细说明

DrugBank - DB04658

Drug information: experimental