(3R,3aS)-3-{4-[(E)-3-(4-Fluoro-phenyl)-2-methyl-allyl]-piperazin-1-ylmethyl}-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole | 452314-01-1

• 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: (3R,3aS)-3-{4-[(E)-3-(4-Fluoro-phenyl)-2-methyl-allyl]-piperazin-1-ylmethyl}-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole
• 英文别名: 3H-(1)Benzopyrano(4,3-C)isoxazole, 3-((4-((2E)-3-(4-fluorophenyl)-2-methyl-2-propen-1-yl)-1-piperazinyl)methyl)-3a,4-dihydro-7,8-dimethoxy-, (cis)-(+)-；(3R,3aS)-3-[[4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
• CAS: 452314-01-1
• 化学式: C₂₇H₃₂FN₃O₄
• 分子量: 481.567
• InChiKey: UCNOTTVNPRSTFW-XSFNXXSESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  在 polymer-bound triphenylphosphine 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 55.0h， 生成 (3R,3aS)-3-{4-[(E)-3-(4-Fluoro-phenyl)-2-methyl-allyl]-piperazin-1-ylmethyl}-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole
  参考文献：
  名称：

  Synthesis of 3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazoles, displaying combined 5-HT uptake inhibiting and α2-adrenoceptor antagonistic activities. Part 2: Further exploration on the cinnamyl moiety

  摘要：

  In our previous paper we have described the synthesis of a series of 3-piperazinylmethyl-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazoles, as novel dual 5-HT reuptake inhibitors and alpha(2)-adrenoceptor antagonists. That investigation led to the identification of the cinnamyl fragment as the most suitable moiety for combined activity. This paper outlines a further optimisation programme, focused on the exploration of the aromatic ring present on the cinnamyl moiety of compounds 1, 2 and 3. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.031

文献信息

• POLYMERIC MICROEMULSIONS
  申请人：Janssen Pharmaceutica NV

  公开号：US20150086504A1

  公开（公告）日：2015-03-26

  The invention provides novel self-emulsifying diblock copolymers and novel self-emulsifying compositions comprising an active ingredient and a diblock copolymer characterized in that the diblock copolymer is liquid at a temperature below 50° C. and the composition is non-aqueous and liquid at a temperature below 50° C.