(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one | 894790-87-5

• 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: (3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
• CAS: 894790-87-5
• 化学式: C₂₂H₁₉F₇O₂
• 分子量: 448.38
• InChiKey: JBMZHXRXDWAWQH-BYYRLHKVSA-N

物化性质

• 沸点：
  406.0±45.0 °C(predicted)
• 密度：
  1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one 在 sodium hydroxide 、 盐酸羟胺 作用下， 以 乙醇 为溶剂， 生成 (3R,4S)-4-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-cyclohexanone oxime
  参考文献：
  名称：

  NK1 antagonists based on seven membered lactam scaffolds

  摘要：

  A new class of high affinity hNK(1)R antagonists based on seven-membered ring cores has been identified. This series, with relatively simple, compact structures, includes compounds with high affinity, good selectivity, and promising in vivo properties. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.080
• 作为产物：
  描述：

  (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl 2,2,2-trichloroethanimidate 在 tetrafluoroboric acid 、 三氟乙酸 作用下， 以 正己烷 、 二氯甲烷 、 水 、 1,2-二氯乙烷 为溶剂， 生成 (3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
  参考文献：
  名称：

  Expeditious synthesis of novel NK1 antagonists based on a 1,2,4-trisubstituted cyclohexane

  摘要：

  A stereoselective asymmetric route to novel potent NK1 antagonists based on a 1.2,4-trisubstituted cyclohexane core is discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.12.067

文献信息

• NK1 antagonists based on seven membered lactam scaffolds
  作者：Jason M. Elliott、Emma J. Carlson、Gary G. Chicchi、Olivier Dirat、Maria Dominguez、Ute Gerhard、Richard Jelley、A. Brian Jones、Marc M. Kurtz、Kwei lan Tsao、Alan Wheeldon

  DOI：10.1016/j.bmcl.2006.02.080

  日期：2006.6

  A new class of high affinity hNK(1)R antagonists based on seven-membered ring cores has been identified. This series, with relatively simple, compact structures, includes compounds with high affinity, good selectivity, and promising in vivo properties. (c) 2006 Elsevier Ltd. All rights reserved.
• Expeditious synthesis of novel NK1 antagonists based on a 1,2,4-trisubstituted cyclohexane
  作者：Olivier Dirat、Jason M. Elliott、Richard A. Jelley、A. Brian Jones、Michael Reader

  DOI：10.1016/j.tetlet.2005.12.067

  日期：2006.2

  A stereoselective asymmetric route to novel potent NK1 antagonists based on a 1.2,4-trisubstituted cyclohexane core is discussed. (c) 2005 Elsevier Ltd. All rights reserved.