16-Butan-2-yloxy-2,15-dicyclopropyl-16-oxohexadecanoic acid

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 16-Butan-2-yloxy-2,15-dicyclopropyl-16-oxohexadecanoic acid
• 英文别名: 16-butan-2-yloxy-2,15-dicyclopropyl-16-oxohexadecanoic acid
• 化学式: C₂₆H₄₆O₄
• 分子量: 422.6
• InChiKey: PLUWCFKEQMDMKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  30
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• METHODS AND COMPOSITIONS FOR TREATMENT OF DIABETES AND DYSLIPIDEMIA
  申请人：Khanna Ish

  公开号：US20140142178A1

  公开（公告）日：2014-05-22

  Novel compounds of Formula I are provided: its stereoisomers and/or pharmaceutically acceptable salts for the treatment of diabetes and diabetes-associated dyslipidemia, wherein R 1 is selected from a group consisting of hydroxy, alkoxy, amine, alkyl, haloalkyl, NHSO 2 R, or NHCOR wherein R is selected from alkyl or cycloalkyl, NHR′ wherein R′ is alkyl or cycloalkyl optionally substituted by hydroxy or alkoxy; and n 1 and n 2 are independently selected from 0, 1, and 2. At least one of R 3 and R 4 and/or R 5 and R 6 form a cyclic ring of 3-8 carbon atoms optionally containing alkyl groups, hetero atoms, or functional groups such as O, N, SO 2 . Additionally, when R 3 and R 4 or R 5 and R 6 do not form a cyclic ring, then they may be independently selected from hydrogen, alkyl, branched alkyl, and cycloalkyl. L 1 is a linear aliphatic chain optionally containing from 4 to 16 carbon atoms. The chain may optionally be substituted one or more times by alkyl, branched alkyl, cycloalkyl, or aryl. R 2 is independently selected from hydrogen, alkoxy, hydroxy, alkyl, haloalkyl, cycloalkyl, heterocycloalkyl, heteroaryl, cyano, or COR 7 , wherein R 7 is selected from hydroxy, alkyl, alkoxy, or amine, NHR′, NHSO 2 R, or NHCOR. Y 1 is oxygen or hydrogen. Y 2 is optional, wherein when Y 2 is present, Y 1 and Y 2 are hydrogen. When Y 2 is not present, Y 1 is a carbonyl group.

  本发明提供了化合物I的新型化合物：其立体异构体和/或药学上可接受的盐，用于治疗糖尿病和糖尿病相关的脂质代谢紊乱，其中R1选自羟基，烷氧基，胺基，烷基，卤代烷基，NHSO2R或NHCOR的群组，其中R选自烷基或环烷基，NHR′其中R′是烷基或环烷基，可选择地被羟基或烷氧基取代; n1和n2独立地选自0，1和2。 R3和R4和/或R5和R6中至少一个形成3-8个碳原子的环状环，可选地含有烷基，杂原子或功能基团，例如O，N，SO2。此外，当R3和R4或R5和R6不形成环状环时，它们可以独立地选自氢，烷基，支链烷基和环烷基。 L1是线性脂肪链，可选地含有4到16个碳原子。该链可以选择性地被烷基，支链烷基，环烷基或芳基取代一次或多次。 R2独立地选自氢，烷氧基，羟基，烷基，卤代烷基，环烷基，杂环烷基，杂环芳基，氰基或COR7，其中R7选自羟基，烷基，烷氧基或胺基，NHR′，NHSO2R或NHCOR。 Y1是氧或氢。 Y2是可选的，当Y2存在时，Y1和Y2是氢。当Y2不存在时，Y1是一个羰基基团。