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

• ChemBase编号: 220195
• 分子式: C29H38N4O9S
• 平均质量: 618.69842
• 单一同位素质量: 618.23594982
• SMILES: c1(n(c(nn1)COc1c(C)cccc1)C1CCCC1)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(n2C2CCCC2)COc2ccccc2C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H38N4O9S/c1-16-10-6-9-13-22(16)39-15-24-31-32-29(33(24)21-11-7-8-12-21)43-28-25(30-17(2)34)27(41-20(5)37)26(40-19(4)36)23(42-28)14-38-18(3)35/h6,9-10,13,21,23,25-28H,7-8,11-12,14-15H2,1-5H3,(H,30,34)/t23-,25-,26-,27-,28+/m1/s1
• InChIKey: MTORMZIRSIPPMN-LZEBPPIWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276105
• PubChem CID: 17572026

理论计算性质

• Acid pKa: 12.398157
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1718879
• LogD (pH = 7.4): 2.171895
• Log P: 2.1718988
• 摩尔折射率: 154.674 cm^3
• 极化性: 61.040974 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 14
• 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