[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(4-chlorophenoxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 219814
• 分子式: C24H29ClN4O9S
• 平均质量: 585.02646
• 单一同位素质量: 584.13437721
• SMILES: c1(n(c(nn1)COc1ccc(Cl)cc1)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C)COc2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C24H29ClN4O9S/c1-12(30)26-20-22(37-15(4)33)21(36-14(3)32)18(10-34-13(2)31)38-23(20)39-24-28-27-19(29(24)5)11-35-17-8-6-16(25)7-9-17/h6-9,18,20-23H,10-11H2,1-5H3,(H,26,30)/t18-,20-,21-,22-,23+/m1/s1
• InChIKey: ZUHNIJKKUNIBLE-KNQBKSORSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(4-chlorophenoxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(4-chlorophenoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275724
• PubChem CID: 17571700

理论计算性质

• Acid pKa: 12.248277
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.9078079
• LogD (pH = 7.4): 0.90781474
• Log P: 0.90782034
• 摩尔折射率: 138.0244 cm^3
• 极化性: 54.63147 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds