1-ethyl-3,5-dimethyl-4,6-dimethylenecyclohex-1-ene | 128014-45-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-ethyl-3,5-dimethyl-4,6-dimethylenecyclohex-1-ene
• CAS: 128014-45-9
• 化学式: C₇H₁₀N₂O₂
• 分子量: 155.161
• InChiKey: BHWQEVXICGSHEW-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.61
• 重原子数：
  11.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  44.0
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1,3-二甲基脲嘧啶 在 盐酸 、 5,6-dihydrophenanthridine-6,6-d₂ 作用下， 以 盐酸 、 乙腈 、 苯 为溶剂， 反应 186.0h， 生成 1-ethyl-3,5-dimethyl-4,6-dimethylenecyclohex-1-ene
  参考文献：
  名称：

  Reduction of 5-uracilylmethylenepyridinium salts by thiols. A model of the reduction step of the thymidylate synthase reaction

  摘要：

  Reaction of 1-(5-uracilylmethylene)pyridinium salts with thiols leads to the formation of the corresponding thymine derivatives. This transformation of a uracil derivative to the corresponding thymine is explained on the basis of the formation of an exocyclicmethylene intermediate, analogous to that proposed in the thymidylate synthase reaction, followed by its reduction by additional thiol, presumably involving a radical mechanism.

  DOI：

  10.1016/s0040-4020(01)87105-2

文献信息

• Model studies of the thymidylate synthase reaction. The mechanism of reduction of 5-uracilylmethylenepyridinium salts by benzyl thiol
  作者：J.W.G. Meissner、U.K. Pandit

  DOI：10.1016/s0040-4039(00)79582-7

  日期：1992.5

  The reduction of 5-uracilylmethylenepyridinium salts by benzyl thiols, to the corresponding thymine derivatives, involves an exocyclic methylene intermediate, which appears to be reduced by a radical mechanism. The overall reaction constitutes a mechanistic model of the reduction step of the thymidylate synthase reaction.

  通过苄基硫醇将5-尿嘧啶亚甲基吡啶鎓盐还原为相应的胸腺嘧啶衍生物，涉及环外亚甲基中间体，该中间体似乎通过自由基机理被还原。整个反应构成了胸苷酸合酶反应的还原步骤的机理模型。