2-Cyano-((3R,5S)-3,5-dimethyl-cyclohexylidene)-acetic acid ethyl ester | 344460-82-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子
• 英文名称: 2-Cyano-((3R,5S)-3,5-dimethyl-cyclohexylidene)-acetic acid ethyl ester
• CAS: 344460-82-8
• 化学式: C₁₃H₁₉NO₂
• 分子量: 221.299
• InChiKey: LDXVRKNZESYDCG-FQHHDQPRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.83
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  50.09
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-Cyano-((3R,5S)-3,5-dimethyl-cyclohexylidene)-acetic acid ethyl ester 在 NaCN 作用下， 以 乙醇 、 水 为溶剂， 以4.05 g (77%)的产率得到1α,3β,5β-1-Cyanomethyl-3,5-dimethyl-cyclohexanecarbonitrile
  参考文献：
  名称：

  BRANCHED CHAIN AMINO ACID-DEPENDENT AMINOTRANSFERASE INHIBITORS AND THEIR USE IN THE TREATMENT OF DIABETIC RETINOPATHY

  摘要：

  公开号：

  EP1157000B1
• 作为产物：
  描述：

  顺式-3,5-二甲基环己酮 、 氰乙酸乙酯 在 ammonium acetate 作用下， 以 甲苯 为溶剂， 生成 2-Cyano-((3R,5S)-3,5-dimethyl-cyclohexylidene)-acetic acid ethyl ester
  参考文献：
  名称：

  Investigation into the preferred conformation of gabapentin for interaction with its binding site on the α2δ subunit of a calcium channel

  摘要：

  A series of conformationally restricted Gabapentin analogues has been synthesised and used to propose the preferred conformation of Gabapentin for it to bind to the alpha(2) delta subunit of a calcium channel. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10002-6

文献信息

• [EN] BRANCHED CHAIN AMINO ACID-DEPENDENT AMINOTRANSFERASE INHIBITORS AND THEIR USE IN THE TREATMENT OF DIABETIC RETINOPATHY<br/>[FR] INHIBITEURS D'AMINOTRANSFERASE ACIDES AMINES-DEPENDANTE A CHAINE RAMIFIEE, ET LEUR UTILISATION DANS LE CADRE DU TRAITEMENT DE LA RETINOPATHIE DIABETIQUE
  申请人：WARNER LAMBERT CO

  公开号：WO2001042191A1

  公开（公告）日：2001-06-14

  The present invention is directed to a method for the prophylactic and therapeutic treatment of diabetic retinopathy. The method involves the administration of an inhibitor of formulae (I), (II) and (III) of the branch chain amino acid-dependent aminotransferase (BCAT) pathway to an animal, such as a mammal, in particular a human, in an amount sufficient to treat the retina for diabetic retinopathy prophylactically or therapeutically. The present invention is also directed to several novel inhibitors of formula (IV) of the BCAT pathway. In formulae (I-IV), n, m, X and R1-R13 have the meanings given in the description.