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

• ChemBase编号: 219469
• 分子式: C27H29N5O8S
• 平均质量: 583.61286
• 单一同位素质量: 583.17368391
• SMILES: c1(n(c(nn1)c1ccncc1)c1ccccc1)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(n2c2ccccc2)c2ccncc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C27H29N5O8S/c1-15(33)29-22-24(39-18(4)36)23(38-17(3)35)21(14-37-16(2)34)40-26(22)41-27-31-30-25(19-10-12-28-13-11-19)32(27)20-8-6-5-7-9-20/h5-13,21-24,26H,14H2,1-4H3,(H,29,33)/t21-,22-,23-,24-,26+/m1/s1
• InChIKey: DENAINJVSPVEOB-YLLXKFEGSA-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-{[4-phenyl-5-(pyridin-4-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-phenyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275379
• PubChem CID: 16409375

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 12.56032
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.4503692
• LogD (pH = 7.4): 0.4570117
• Log P: 0.4571
• 摩尔折射率: 165.8584 cm^3
• 极化性: 58.332516 Å^3
• 极化表面积: 160.83 Å^2
• 可自由旋转的化学键: 12

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds