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

• ChemBase编号: 219682
• 分子式: C25H32N4O8S
• 平均质量: 548.60858
• 单一同位素质量: 548.194085
• SMILES: c1(n(c(nn1)c1ccccc1)C(C)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(C)C)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C25H32N4O8S/c1-13(2)29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(3)30)22(36-17(6)33)21(35-16(5)32)19(37-24)12-34-15(4)31/h7-11,13,19-22,24H,12H2,1-6H3,(H,26,30)/t19-,20-,21-,22-,24+/m1/s1
• InChIKey: CFCDMXJJJIXQRY-MOGNJTFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275592
• PubChem CID: 16409573

理论计算性质

• Acid pKa: 12.659883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4619237
• LogD (pH = 7.4): 1.461958
• Log P: 1.4619606
• 摩尔折射率: 147.0858 cm^3
• 极化性: 54.43373 Å^3
• 极化表面积: 147.94 Å^2
• 可自由旋转的化学键: 12
• 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