6-benzoylmethylsulfanyl-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile | 1337987-19-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6-benzoylmethylsulfanyl-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
• 英文别名: 6-Benzoylmethylsulfanyl-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile；4,4-dimethyl-2-oxo-6-phenacylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
• CAS: 1337987-19-5
• 化学式: C₁₇H₁₅N₃O₂S
• 分子量: 325.391
• InChiKey: YTFPPONKXLNKBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-氰基-3-甲基丁烯酸乙酯 以 N,N-二甲基甲酰胺 为溶剂， 反应 81.0h， 生成 6-benzoylmethylsulfanyl-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
  参考文献：
  名称：

  Synthesis and alkylation of new functionally substituted 4,4-dimethylpiperidin-2-ones

  摘要：

  The reaction of ethyl isopropylidenecyanoacetate with ethyl 3-amino-3-thioxopropanoate gave rise to ethyl 4,4-dimethyl-6-oxo-2-thioxo-5-cyanopiperidine-3-carboxylate whose alkylation provided ethyl 2-benzylsulfanyl-4,4-dimethyl-6-oxo-5-cyano-1,4,5,6-tetrahydropyridine-3-carboxylate, ethyl 5-benzyl-2-benzylsulfanyl-4,4-dimethyl-6-oxo-5-cyano-1,4,5,6-tetrahydropyridine-3-carboxylate, and ethyl 7,7-dimethyl-5-oxo-6-cyano-3,5,6,7-tetrahydro-2H-thiazolo[3,2-a]pyridine-8-carboxylate.

  DOI：

  10.1134/s1070428011080161

文献信息

• Synthesis and alkylation of new functionally substituted 4,4-dimethylpiperidin-2-ones
  作者：V. D. Dyachenko、A. A. Nikishin、I. E. Dyachenko

  DOI：10.1134/s1070428011080161

  日期：2011.8

  The reaction of ethyl isopropylidenecyanoacetate with ethyl 3-amino-3-thioxopropanoate gave rise to ethyl 4,4-dimethyl-6-oxo-2-thioxo-5-cyanopiperidine-3-carboxylate whose alkylation provided ethyl 2-benzylsulfanyl-4,4-dimethyl-6-oxo-5-cyano-1,4,5,6-tetrahydropyridine-3-carboxylate, ethyl 5-benzyl-2-benzylsulfanyl-4,4-dimethyl-6-oxo-5-cyano-1,4,5,6-tetrahydropyridine-3-carboxylate, and ethyl 7,7-dimethyl-5-oxo-6-cyano-3,5,6,7-tetrahydro-2H-thiazolo[3,2-a]pyridine-8-carboxylate.