2-(3,5-Bis-trifluoromethyl-phenyl)-hex-5-enoic acid | 479194-97-3

• 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: 2-(3,5-Bis-trifluoromethyl-phenyl)-hex-5-enoic acid
• 英文别名: (RS)-alpha-(3-butenyl)-3,5-bis(trifluoromethyl)benzeneacetic acid；2-[3,5-bis(trifluoromethyl)phenyl]hex-5-enoic acid
• CAS: 479194-97-3
• 化学式: C₁₄H₁₂F₆O₂
• 分子量: 326.238
• InChiKey: BRTOGGZYOYCEOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-(3,5-Bis-trifluoromethyl-phenyl)-hex-5-enoic acid 在 吡啶 、 (CO₂Cl)2 、 对甲苯磺酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 2-(3,5-Bis-trifluoromethyl-phenyl)-hex-5-enoic acid (8-phenyl-1,4-dioxa-spiro[4.5]dec-8-yl)-amide
  参考文献：
  名称：

  Novel lactam NK1 antagonists with anti-emetic activity

  摘要：

  A series of 4,4-disubstituted cyclohexylamine NK1 antagonists containing a lactam ring is described. The compounds are brain penetrant and activity is demonstrated in a ferret emesis model. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.111
• 作为产物：
  描述：

  4-溴-1-丁烯 、 3,5-双(三氟甲基)苯乙酸 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 2-(3,5-Bis-trifluoromethyl-phenyl)-hex-5-enoic acid
  参考文献：
  名称：

  Novel lactam NK1 antagonists with anti-emetic activity

  摘要：

  A series of 4,4-disubstituted cyclohexylamine NK1 antagonists containing a lactam ring is described. The compounds are brain penetrant and activity is demonstrated in a ferret emesis model. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.111

文献信息

• [EN] GEM-DISUBSTITUTED CYCLOHEXANE DERIVATIVES AND THEIR USE AS THERAPEUTIC AGENTS<br/>[FR] DERIVES DE CYCLOHEXANE DISUBSTITUES PAR MGM ET LEUR UTILISATION COMME AGENTS THERAPEUTIQUES
  申请人：MERCK SHARP & DOHME

  公开号：WO2002102372A1

  公开（公告）日：2002-12-27

  The present invention relates compounds of the formula (I): wherein R?1, R2, R3, R4, R5, R6, R7, R8, R9 and R10¿ represent a variety of substituents; ring A is a phenyl or pyridyl ring; d is zero, 1 or 2; and pharmaceutically acceptable salts and N-oxides thereof. The compounds are of particular use in the treatment or prevention of depression, anxiety, pain, inflammation, migraine, emesis or postherpetic neuralgia.

  本发明涉及式(I)的化合物：其中，R1，R2，R3，R4，R5，R6，R7，R8，R9和R10表示各种取代基；环A是苯环或吡啶环；d为零，1或2；以及其药学上可接受的盐和N-氧化物。该化合物特别适用于治疗或预防抑郁症、焦虑症、疼痛、炎症、偏头痛、恶心或带状疱疹后神经痛。
• Gem-disubstituted cyclohexane derivatives and their use as therapeutic agents
  申请人：——

  公开号：US20040171642A1

  公开（公告）日：2004-09-02

  The present invention relates compounds of the formula (I): wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 and R 10 represent a variety of substituents, ring A is a phenyl or pyridyl ring; d is zero, 1 or 2; and pharmaceutically acceptable salts and N-oxides thereof. The compounds are of particular use in the treatment or prevention of depression, anxiety, pain, inflammation, migraine, emesis or postherpetic neuralgia. 1

  本发明涉及式(I)的化合物：其中R1、R2、R3、R4、R5、R6、R7、R8、R9和R10代表各种取代基，环A是苯环或吡啶环；d为零、1或2；以及其药学上可接受的盐和N-氧化物。这些化合物在治疗或预防抑郁症、焦虑症、疼痛、炎症、偏头痛、呕吐或带状疱疹后神经痛方面具有特殊用途。
• US7253205B2
  申请人：——

  公开号：US7253205B2

  公开（公告）日：2007-08-07
• Novel lactam NK1 antagonists with anti-emetic activity
  作者：Gregory J. Hollingworth、Emma J. Carlson、José L. Castro、Gary G. Chicchi、Natalie Clark、Laura C. Cooper、Olivier Dirat、Jerry Di Salvo、Jason M. Elliott、Ruth Kilburn、Marc M. Kurtz、Wayne Rycroft、F. David Tattersall、Kwei-Lan Tsao、Christopher J. Swain

  DOI：10.1016/j.bmcl.2005.11.111

  日期：2006.3

  A series of 4,4-disubstituted cyclohexylamine NK1 antagonists containing a lactam ring is described. The compounds are brain penetrant and activity is demonstrated in a ferret emesis model. (C) 2006 Elsevier Ltd. All rights reserved.