7-acetyl-6-hydroxy-1,6-dimethyl-3-oxo-8-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 7-acetyl-6-hydroxy-1,6-dimethyl-3-oxo-8-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
• 英文别名: 7-acetyl-6-hydroxy-1,6-dimethyl-3-oxo-8-phenyl-2,5,7,8-tetrahydroisoquinoline-4-carbonitrile
• 化学式: C₂₀H₂₀N₂O₃
• 分子量: 336.39
• InChiKey: MTUINQRIASFGRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  90.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  7-acetyl-1,6-dimethyl-6-hydroxy-8-phenyl-4-cyano-5,6,7,8-tetrahydro-3(2H)-isoquinolinone sodium salt 在 盐酸 作用下， 以90%的产率得到7-acetyl-6-hydroxy-1,6-dimethyl-3-oxo-8-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
  参考文献：
  名称：

  8-芳基-7-酰基-1-6-二甲基-6-羟基-4-氰基-5,6,7,8-四氢-3（2H）-异喹啉酮和异喹啉乙酮的合成及化学性质

  摘要：

  DOI：

  10.1007/bf01169354

文献信息

• Synthesis of partially hydrogenated isoquinoline derivatives by condensation of 2,4-diacetyl-3-aryl(hetaryl)-5-hydroxy-5-methylcyclohexanones with malononitrile and its dimer and a study of their alkylation
  作者：Vladimir D. Dyachenko、Svetlana M. Sukach、Aleksandr D. Dyachenko

  DOI：10.1007/s10593-015-1658-9

  日期：2015.1

  New derivatives of partially hydrogenated isoquinolines were obtained by condensation of 2,4-diacetyl-3-aryl(hetaryl)-5-hydroxy-5-methylcyclohexanones with malononitrile and its dimer, 2-amino-1,1,3-tricyano-1-propene, and alkylation reactions of the obtained compounds were studied.

  通过2,4-二乙酰基-3-芳基（杂芳基）-5-羟基-5-甲基环己酮与丙二腈及其二聚体2-氨基-1,1,3-三丁烷-1的缩合反应获得部分氢化的异喹啉的新衍生物。 -丙烯，和获得的化合物的烷基化反应进行了研究。
• Synthesis and chemical properties of 8-aryl-7-acyl-1-6-dimethyl-6-hydroxy-4-cyano-5,6,7,8-tetrahydro-3(2H)-isoquinolinones and isoquinolinethiones
  作者：A. I. Ozols、Yu. �. Pelcher、Z. A. Kalme、Yu. Yu. Popelis、I. V. Turovskis、G. Ya. Duburs

  DOI：10.1007/bf01169354

  日期：1996.1