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

• ChemBase编号: 219810
• 分子式: C28H35ClN4O9S
• 平均质量: 639.1169
• 单一同位素质量: 638.1813274
• SMILES: c1(n(c(nn1)COc1ccc(Cl)cc1)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)COc2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H35ClN4O9S/c1-15(34)30-24-26(41-18(4)37)25(40-17(3)36)22(13-38-16(2)35)42-27(24)43-28-32-31-23(33(28)20-7-5-6-8-20)14-39-21-11-9-19(29)10-12-21/h9-12,20,22,24-27H,5-8,13-14H2,1-4H3,(H,30,34)/t22-,24-,25-,26-,27+/m1/s1
• InChIKey: RFIVAFIZUIRXPQ-GDFOLFDLSA-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-cyclopentyl-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-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275720
• PubChem CID: 17571696

理论计算性质

• Acid pKa: 12.377378
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.262511
• LogD (pH = 7.4): 2.262518
• Log P: 2.2625222
• 摩尔折射率: 154.4376 cm^3
• 极化性: 61.21373 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