3-(allylsulfanyl)-7-acetyl-8-(furan-2-yl)-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(allylsulfanyl)-7-acetyl-8-(furan-2-yl)-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• 英文别名: 7-acetyl-8-(furan-2-yl)-6-hydroxy-1,6-dimethyl-3-prop-2-enylsulfanyl-7,8-dihydro-5H-isoquinoline-4-carbonitrile
• 化学式: C₂₁H₂₂N₂O₃S
• 分子量: 382.483
• InChiKey: KIOPMGXLZQJSEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,4-Diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one 在 吗啉 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 3-(allylsulfanyl)-7-acetyl-8-(furan-2-yl)-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
  参考文献：
  名称：

  Multicomponent synthesis of 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles

  摘要：

  Multicomponent condensation of 3-aryl(hetaryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 2-cyanoethanethioamide and alkylating agents in the presence of morpholine afforded 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles, 1-[1-amino-6-aryl(hetaryl)-8-hydroxy-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl]ethanones, and 3,3'-[ethane-1,2-diylbis( sulfanediyl)]bis[7-acetyl-6-hydroxy-1,6-dimethyl-8-(furan-2-yl)-5,6,7,8-tetrahydroisoquinolin-4-carbonitrile].

  DOI：

  10.1134/s1070428015070210

文献信息

• Multicomponent synthesis of 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles
  作者：S. M. Sukach、V. D. Dyachenko

  DOI：10.1134/s1070428015070210

  日期：2015.7

  Multicomponent condensation of 3-aryl(hetaryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 2-cyanoethanethioamide and alkylating agents in the presence of morpholine afforded 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles, 1-[1-amino-6-aryl(hetaryl)-8-hydroxy-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl]ethanones, and 3,3'-[ethane-1,2-diylbis( sulfanediyl)]bis[7-acetyl-6-hydroxy-1,6-dimethyl-8-(furan-2-yl)-5,6,7,8-tetrahydroisoquinolin-4-carbonitrile].