Methanesulfonic acid (R)-1-[2-((3S,5S,8aS)-3-phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-yl)-ethyl]-pentyl ester | 844437-88-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: Methanesulfonic acid (R)-1-[2-((3S,5S,8aS)-3-phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-yl)-ethyl]-pentyl ester
• CAS: 844437-88-3
• 化学式: C₂₂H₃₂F₃NO₄S
• 分子量: 463.562
• InChiKey: LUEIOWPNWXYEDH-BQJUDKOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.19
• 重原子数：
  31.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Methanesulfonic acid (R)-1-[2-((3S,5S,8aS)-3-phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-yl)-ethyl]-pentyl ester 在 palladium dihydroxide 氢气 作用下， 以 乙醇 为溶剂， 以53%的产率得到(2R,6R)-2-heptyl-6-(trifluoromethyl)piperidine
  参考文献：
  名称：

  Hydrogenation condition for sequential processes to (+)-trifluoromethyl monomorine

  摘要：

  Trifluoromethyl monomorine has been synthesized under mild hydrogenation condition by initiating reductive cleavage of the oxazoline ring followed by deprotection and intramolecular reductive amination reaction. The precursors could prepared concisely by condensation and palladium-catalyzed coupling reaction. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.11.094
• 作为产物：
  描述：

  1-[(3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]hept-1-yn-3-ol 在 platinum(IV) oxide 氢气 、 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 20.0 ℃ 、344.74 kPa 条件下， 生成 Methanesulfonic acid (R)-1-[2-((3S,5S,8aS)-3-phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-yl)-ethyl]-pentyl ester
  参考文献：
  名称：

  Hydrogenation condition for sequential processes to (+)-trifluoromethyl monomorine

  摘要：

  Trifluoromethyl monomorine has been synthesized under mild hydrogenation condition by initiating reductive cleavage of the oxazoline ring followed by deprotection and intramolecular reductive amination reaction. The precursors could prepared concisely by condensation and palladium-catalyzed coupling reaction. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.11.094