[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]oxan-3-yl] acetate | 1125735-31-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]oxan-3-yl] acetate
• CAS: 1125735-31-0
• 化学式: C₃₂H₃₃N₃O₉S
• 分子量: 635.695
• InChiKey: OKRDWXFRXLOUJA-UOXWXMMFSA-N

物化性质

• 熔点：
  125 °C(Solvent: Chloroform; Ligroine)
• 沸点：
  769.4±60.0 °C(predicted)
• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  45
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  188
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]oxan-3-yl] acetate 在 甲醇 、 氨 作用下， 以78.5%的产率得到5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1,4-dihydropyridine-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：

  5-cyano-6-mercapto-4-(4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide compound with piperidine (1:1) 、 2,3,4-三-O-乙酰基-α-D-木吡喃糖苷溴 以 丙酮 为溶剂， 以50%的产率得到[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]oxan-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