methyl 2-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)-5-hydroxypentanoate | 1237802-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: methyl 2-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)-5-hydroxypentanoate
• CAS: 1237802-63-9
• 化学式: C₂₂H₂₁F₅O₆S
• 分子量: 508.463
• InChiKey: OTFBUULXJMTHCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.07
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  89.9
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)-5-hydroxypentanoate 、 甲基磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 2-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)-5-((methylsulfonyl)oxy)pentanoate
  参考文献：
  名称：

  Tricyclic sulfones as orally active γ-secretase inhibitors: Synthesis and structure–activity relationship studies

  摘要：

  Tricyclic sulfones were designed as gamma-secretase inhibitors and found to have excellent potency. Extensive SAR shows that a large number of sulfonamides at position 7 of the tricycle are very well tolerated. Compounds such as 15a and 15c showed remarkable in vivo potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.104
• 作为产物：
  描述：

  甲醇 、 3-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)tetrahydro-2H-pyran-2-one 在 magnesium methanolate 作用下， 以71%的产率得到methyl 2-(5,8-difluoro-4-((4-(trifluoromethyl)phenyl)sulfonyl)chroman-3-yl)-5-hydroxypentanoate
  参考文献：
  名称：

  Tricyclic sulfones as orally active γ-secretase inhibitors: Synthesis and structure–activity relationship studies

  摘要：

  Tricyclic sulfones were designed as gamma-secretase inhibitors and found to have excellent potency. Extensive SAR shows that a large number of sulfonamides at position 7 of the tricycle are very well tolerated. Compounds such as 15a and 15c showed remarkable in vivo potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.104