[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-6-methyl-5-[(4-methylphenyl)carbamoyl]pyridin-2-yl]sulfanyloxan-3-yl] acetate | 1125735-59-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-6-methyl-5-[(4-methylphenyl)carbamoyl]pyridin-2-yl]sulfanyloxan-3-yl] acetate
• CAS: 1125735-59-2
• 化学式: C₃₂H₃₀ClN₃O₈S
• 分子量: 652.125
• InChiKey: VWXCWRXMCUIENQ-UYMXBSIDSA-N

物化性质

• 熔点：
  150 °C(Solvent: Ethanol)
• 沸点：
  711.9±60.0 °C(predicted)
• 密度：
  1.40±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  45
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  179
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-6-methyl-5-[(4-methylphenyl)carbamoyl]pyridin-2-yl]sulfanyloxan-3-yl] acetate 在 甲醇 、 氨 作用下， 以78%的产率得到4-(4-chlorophenyl)-5-cyano-2-methyl-N-(4-methylphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpyridine-3-carboxamide
  参考文献：
  名称：

  Direct Route to Novel 2-(β-D-Xylo- and Arabinopyranosylthio) Dihydropyridine Glycosides and Their Corresponding Dehydrogenated Forms

  摘要：

  A novel method for preparation of a new class of dihydropyridine thioglycosides and their corresponding dehydrogenated forms via reaction of piperidinium salts of dihydropyridinethiones with 2,3,4-tri-O-acetyl-alpha-D-xylo- and beta-D-arabinopyranosyl bromides has been studied.

  DOI：

  10.1080/00397910802379199
• 作为产物：
  描述：

  [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[4-(4-chlorophenyl)-3-cyano-6-methyl-5-[(4-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]oxan-3-yl] acetate 以 乙醇 为溶剂， 反应 0.05h， 生成 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-6-methyl-5-[(4-methylphenyl)carbamoyl]pyridin-2-yl]sulfanyloxan-3-yl] acetate
  参考文献：
  名称：

  Direct Route to Novel 2-(β-D-Xylo- and Arabinopyranosylthio) Dihydropyridine Glycosides and Their Corresponding Dehydrogenated Forms

  摘要：

  A novel method for preparation of a new class of dihydropyridine thioglycosides and their corresponding dehydrogenated forms via reaction of piperidinium salts of dihydropyridinethiones with 2,3,4-tri-O-acetyl-alpha-D-xylo- and beta-D-arabinopyranosyl bromides has been studied.

  DOI：

  10.1080/00397910802379199