(5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol

• ChemBase编号: 160999
• 分子式: C9H15N3O5
• 平均质量: 245.2325
• 单一同位素质量: 245.1011706
• SMILES: [C@@H]1([C@H]([C@@H]([C@@]2(OC1)OC(OC2)(C)C)O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C
• InChI: InChI=1S/C9H15N3O5/c1-8(2)16-4-9(17-8)7(14)6(13)5(3-15-9)11-12-10/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
• InChIKey: GYSFIJJRAZOESF-JAKMQLQISA-N

名称和登记号

名称

• IUPAC标准名: (5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
• IUPAC传统名: (5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
• 别名: 5-Azido-5-deoxy-1,2-O-(1-methylethylidene)-β-D-fructopyranose; 5-Azido-5-deoxy-1,2-O-isopropylidene-β-D-fructose

登记号

• CAS号: 94801-01-1
• PubChem SID: 162255134
• PubChem CID: 14830381

理论计算性质

• Acid pKa: 12.161171
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.349276
• LogD (pH = 7.4): -0.34928343
• Log P: -0.23523027
• 摩尔折射率: 54.8603 cm^3
• 极化性: 21.695843 Å^3
• 极化表面积: 97.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 108-109°C