[(2R)-6-methylhept-5-en-2-yl] (2S)-3,3,3-trifluoro-2-phenylpropanoate

• 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: [(2R)-6-methylhept-5-en-2-yl] (2S)-3,3,3-trifluoro-2-phenylpropanoate
• 化学式: C₁₇H₂₁F₃O₂
• 分子量: 314.34
• InChiKey: CARGMWRDYNRNPD-HIFRSBDPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• [EN] ISOMETHEPTENE ISOMER<br/>[FR] ISOMÈRE DE L'ISOMÉTHEPTÈNE
  申请人：TONIX PHARMACEUTICALS INC

  公开号：WO2014113734A2

  公开（公告）日：2014-07-24

  The invention relates to a purified Isometheptene compound comprising the structure according to Formula (I), (Formula (I)) or a hydrochloride, or a pharmaceutically acceptable addition salt thereof. In particular, the disclosure relates to the synthesis, purification and characterization of an Isometheptene isomer mucate crystal 2, wherein the Isometheptene isomer 2 is stereochemically characterized as (R)-enantiomer, respectively. The Isometheptene (R)-enantiomer activity indicates a selective centrally acting selective ligand for Imidazoline subtype 1 (I1) receptor sites; and more specifically, the disclosure provides an antihypertensive composition for treatment of migraine and other neurovascular or neurogenic pain from abdominal distress. (R)-Isometheptene enantiomer or isomer 2 may be an anti-hypertensive agent with lower side effects than the racemate form. Therefore (R)-Isometheptene is believed to be effective against episodic tension-type headaches (ETTH). The (R)-Isometheptene enantiomer or isomer 2 is believed to effectively lower blood pressure, used alone or together with other headache ameliorating drugs. Methods of synthesis and treatment are described. Regarding (R)- Isometheptene crystals data of X-ray crystallography are presented.