7-acetyl-3-(benzoylmethyl)thio-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-8-(fur-2-yl)isoquinoline-4-carbonitrile | 1261295-77-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7-acetyl-3-(benzoylmethyl)thio-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-8-(fur-2-yl)isoquinoline-4-carbonitrile
• 英文别名: 7-acetyl-8-(furan-2-yl)-6-hydroxy-1,6-dimethyl-3-phenacylsulfanyl-7,8-dihydro-5H-isoquinoline-4-carbonitrile
• CAS: 1261295-77-5
• 化学式: C₂₆H₂₄N₂O₄S
• 分子量: 460.554
• InChiKey: YOBBKFBQGNDEDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,4-Diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one 在 potassium hydroxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.75h， 生成 7-acetyl-3-(benzoylmethyl)thio-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-8-(fur-2-yl)isoquinoline-4-carbonitrile
  参考文献：
  名称：

  Synthesis of 7-acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles Based on 2,4-Diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones

  摘要：

  7-Acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles were obtained by reaction of 2,4-diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones with cyanothioacetamide. Structure of 7-acetyl-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-3-methylthio-8-phenylisoquinoline-4-carbonitrile was proved by X-ray diffraction method.

  DOI：

  10.1134/s1070363210100257

文献信息

• Synthesis of 7-acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles Based on 2,4-Diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones
  作者：V. D. Dyachenko、S. M. Sukach、A. D. Dyachenko、R. I. Zubatyuk、O. V. Shishkin

  DOI：10.1134/s1070363210100257

  日期：2010.10

  7-Acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles were obtained by reaction of 2,4-diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones with cyanothioacetamide. Structure of 7-acetyl-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-3-methylthio-8-phenylisoquinoline-4-carbonitrile was proved by X-ray diffraction method.