[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(azidomethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate

• ChemBase编号: 85029
• 分子式: C17H21N5O10
• 平均质量: 455.37614
• 单一同位素质量: 455.1288419
• SMILES: O1[C@H](c2nnc(o2)CN=[N+]=[N-])[C@@H]([C@H](OC(=O)C)[C@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: [N-]=[N+]=NCc1nnc(o1)[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H21N5O10/c1-7(23)27-6-11-13(28-8(2)24)14(29-9(3)25)15(30-10(4)26)16(31-11)17-21-20-12(32-17)5-19-22-18/h11,13-16H,5-6H2,1-4H3/t11-,13+,14-,15-,16+/m1/s1
• InChIKey: QAQQJCDTLOIZEK-ZIRHEVKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(azidomethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(azidomethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• 别名: 1-[(5-{3,4,5-tri(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}-1,3,4-oxadiazol-2-yl)methyl]triaza-1,2-dien-2-ium

登记号

• MDL号: MFCD00220666
• PubChem SID: 162072145
• PubChem CID: 71299501

理论计算性质

• Acid pKa: 4.6540165
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.7846864
• LogD (pH = 7.4): -1.800429
• Log P: -1.6866169
• 摩尔折射率: 98.5454 cm^3
• 极化性: 38.93002 Å^3
• 极化表面积: 182.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true