N-methyl-6',7'-dimethoxy-2'-(4-methyl-1,2,5-oxadiazol-3-ylmethyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-1'-carboxamide | 1219200-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: N-methyl-6',7'-dimethoxy-2'-(4-methyl-1,2,5-oxadiazol-3-ylmethyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-1'-carboxamide
• 英文别名: 6,7-dimethoxy-N-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
• CAS: 1219200-19-7
• 化学式: C₂₁H₂₈N₄O₄
• 分子量: 400.478
• InChiKey: HDHLJQJFXLRGNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.51
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  89.72
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  N-methyl-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentan-1,4'-isoquinoline]-1'-carboxamide 、 3-(氯甲基)-4-甲基-1,2,5-恶二唑 在 三乙胺 、 potassium iodide 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 15.0h， 以55%的产率得到N-methyl-6',7'-dimethoxy-2'-(4-methyl-1,2,5-oxadiazol-3-ylmethyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-1'-carboxamide
  参考文献：
  名称：

  Synthesis of new 2-substituted 6,7-dimethoxy-1-(methylcarbamoyl)-4-spirocyclopentane-1,2,3,4-tetrahydroisoquinolines

  摘要：

  New 2-(heterylmethyl) derivatives were synthesized from 6,7-dimethoxy-4-spirocyclopentane-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid N-methylamide and heterylmethyl chlorides. The reactions of 2-chloroacetyl-substituted tetrahydroisoquinoline with versatile secondary amines and heterylthiols afforded the corresponding 2-aminoacetyl and 2-(heterylsulfanylacetyl) derivatives of tetrahydroisoquinoline series.

  DOI：

  10.1134/s1070428013110122