N-(2-butyl-4-cyano-3-methyl-1,2-dihydroisoqionolin-1-yl)acetamide | 368423-46-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: N-(2-butyl-4-cyano-3-methyl-1,2-dihydroisoqionolin-1-yl)acetamide
• 英文别名: N-(2-butyl-4-cyano-3-methyl-1H-isoquinolin-1-yl)acetamide
• CAS: 368423-46-5
• 化学式: C₁₇H₂₁N₃O
• 分子量: 283.373
• InChiKey: QPOOEVXIZVVYKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  56.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(2-butyl-4-cyano-3-methyl-1,2-dihydroisoqionolin-1-yl)acetamide 在 sodium tetrahydroborate 、 cobalt(III) chloride 、 sodium cyanoborohydride 作用下， 以 甲醇 、 溶剂黄146 为溶剂， 反应 8.5h， 生成 C-(2-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methylamine
  参考文献：
  名称：

  摘要：

  The reduction of 1-acetylamino-3-methylisochromene-4-carbonitrile and an N-butyl-1, 2-dihydroisoquinoline analogue with sodium borohydride and sodium cyanoborohydride in ethanol and carboxylic acid media are reported. Ready reduction at the 1-position occurred, followed by further reductive loss of the acetylamino group so formed. The ease of reduction of the 3,4-double bond was different for the O- and N-series but conditions were established for preparation of the fully reduced species. Sodium borohydride with cobalt chloride in methanol was effective at reducing the cyano function.

  DOI：

  10.1071/ch01015
• 作为产物：
  描述：

  N-[2-Butyl-4-cyano-3-methyl-2H-isoquinolin-(1E)-ylidene]-acetamide 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 4.5h， 以76%的产率得到N-(2-butyl-4-cyano-3-methyl-1,2-dihydroisoqionolin-1-yl)acetamide
  参考文献：
  名称：

  摘要：

  The reduction of 1-acetylamino-3-methylisochromene-4-carbonitrile and an N-butyl-1, 2-dihydroisoquinoline analogue with sodium borohydride and sodium cyanoborohydride in ethanol and carboxylic acid media are reported. Ready reduction at the 1-position occurred, followed by further reductive loss of the acetylamino group so formed. The ease of reduction of the 3,4-double bond was different for the O- and N-series but conditions were established for preparation of the fully reduced species. Sodium borohydride with cobalt chloride in methanol was effective at reducing the cyano function.

  DOI：

  10.1071/ch01015