Dimethyl 4'-chloro-3,5-dimethyl-3'-(trifluoromethyl)-1,4-dihydro-[1,1'-biphenyl]-2,6-dicarboxylate

• 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: Dimethyl 4'-chloro-3,5-dimethyl-3'-(trifluoromethyl)-1,4-dihydro-[1,1'-biphenyl]-2,6-dicarboxylate
• 英文别名: dimethyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
• 化学式: C₁₉H₁₈ClF₃O₄
• 分子量: 402.798
• InChiKey: SYUMYWUBAFMGMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (E)-3-Methyl-4-(triphenyl-λ⁵-phosphanylidene)-but-2-enoic acid methyl ester 、 2-acetyl-3-(4-chloro-3-trifluoro-methylphenyl)acrylic acid methyl ester 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 12.0h， 生成 Dimethyl 4'-chloro-3,5-dimethyl-3'-(trifluoromethyl)-1,4-dihydro-[1,1'-biphenyl]-2,6-dicarboxylate
  参考文献：
  名称：

  IKCa-channel blockers. Part 2: Discovery of cyclohexadienes

  摘要：

  Novel cyclohexadienes have been identified as potent and specific IKCa-channel blockers. In this communication we describe their synthesis as well as their chemical and biological properties. A selected derivative is being enriched in rat brain and reduces the infarct volume, intracranial pressure as well as the water content in a rat subdural hematoma model of traumatic brain injury after iv administration. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.063

文献信息

• Carba-Hantzsch Synthesis of Cyclohexadiene- and Biphenylcarboxylic Esters
  作者：Klaus Urbahns、Dieter Kieck、Axel Göhrt

  DOI：10.1055/s-1998-2215

  日期：1998.12
• IKCa-channel blockers. Part 2: Discovery of cyclohexadienes
  作者：Klaus Urbahns、Siegfried Goldmann、Jochen Krüger、Ervin Horváth、Joachim Schuhmacher、Rolf Grosser、Volker Hinz、Frank Mauler

  DOI：10.1016/j.bmcl.2004.10.063

  日期：2005.1

  Novel cyclohexadienes have been identified as potent and specific IKCa-channel blockers. In this communication we describe their synthesis as well as their chemical and biological properties. A selected derivative is being enriched in rat brain and reduces the infarct volume, intracranial pressure as well as the water content in a rat subdural hematoma model of traumatic brain injury after iv administration. (C) 2004 Elsevier Ltd. All rights reserved.