1α,6β-4,4,7-trimethyl-2-oxobicyclo[4,2,0]octane-7-carbonitrile

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1α,6β-4,4,7-trimethyl-2-oxobicyclo[4,2,0]octane-7-carbonitrile
• 英文别名: (1S,6R)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
• 化学式: C₁₂H₁₇NO
• 分子量: 191.273
• InChiKey: KJVCELWQOBWSHZ-JIMHFIIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5,5-二甲基-2-环己烯-1-酮 、 甲基丙烯腈 以 苯 为溶剂， 反应 8.0h， 以53%的产率得到1α,6α-3,3,7-trimethyl-5-oxobicyclo[4,2,0]octane-7-endo-carbonitrile
  参考文献：
  名称：

  Cyclohex-2-enenes 与 2-Alkylprop-2-enenitros 的光环加成

  摘要：

  The outcome of the photocycloaddition of cyclohex-2-enones to 2-alkylprop-2-enenitriles differs basically from that of the corresponding 2-alkylbut-1-en-3-ynes. While the latter afford mainly products resulting from 1,6-cyclization of the intermediate triplet alkyl-(prop-2-ynyl) 1,4-biradical, the former give only cyclobutane-carbonitriles resulting from 1,4-cyclization of the singlet alkyl-cyanoalkyl 1,4-biradical.

  DOI：

  10.1002/1522-2675(200207)85:7<2065::aid-hlca2065>3.0.co;2-s

文献信息

• Photocycloaddition of Cyclohex-2-enones to 2-Alkylprop-2-enenitriles
  作者：Lars Meyer、Bruno Elsholz、Ingo Reulecke、Kerstin Schmidt、Paul Margaretha、Pablo Wessig

  DOI：10.1002/1522-2675(200207)85:7<2065::aid-hlca2065>3.0.co;2-s

  日期：2002.7

  The outcome of the photocycloaddition of cyclohex-2-enones to 2-alkylprop-2-enenitriles differs basically from that of the corresponding 2-alkylbut-1-en-3-ynes. While the latter afford mainly products resulting from 1,6-cyclization of the intermediate triplet alkyl-(prop-2-ynyl) 1,4-biradical, the former give only cyclobutane-carbonitriles resulting from 1,4-cyclization of the singlet alkyl-cyanoalkyl 1,4-biradical.