Benzamide, 4,4a(2)-[1,7-heptanediylbis(oxy)]bis[N-[4-methoxy-5-(4-methyl-1-piperazinyl)phenyl]- | 247128-51-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzamide, 4,4a(2)-[1,7-heptanediylbis(oxy)]bis[N-[4-methoxy-5-(4-methyl-1-piperazinyl)phenyl]-
• 英文别名: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide
• CAS: 247128-51-4
• 化学式: C₄₅H₅₈N₆O₆
• 分子量: 778.992
• InChiKey: OAMCIVAOVQHSQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  57
• 可旋转键数：
  18
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Benzamide, 4,4a(2)-[1,7-heptanediylbis(oxy)]bis[N-[4-methoxy-5-(4-methyl-1-piperazinyl)phenyl]- 在 BF4 超重氢 作用下， 以 二氯甲烷 为溶剂， 生成 N-[4-methoxy-5-(4-methylpiperazin-1-yl)-2-tritiophenyl]-4-[7-[4-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-tritiophenyl]carbamoyl]-3,5-ditritiophenoxy]heptoxy]-2,6-ditritiobenzamide
  参考文献：
  名称：

  Direct tritium labeling of multifunctional compounds using organoiridium catalysis. 2.

  摘要：

  A variety of complex compounds have been labeled with tritium gas by catalytic exchange in the presence of catalyst precursors [(cod)Ir(dppe)]BF4 or [(cod)Ir(py)(PCy3)]BF4. In most cases, predictable regioselectivity and high specific activities are achieved. These results are compared in some cases to the results of labeling related compounds with [(cod)Ir(PPh3)(2)]BF4. Prereduction of the catalyst precursors in situ with hydrogen allows the use of smaller quantities of tritium gas and reduces the amount of radioactive waste. Two or more compounds can be labeled simultaneously as mixtures then separated in the HPLC purification step to increase compound throughput.

  DOI：

  10.1002/(sici)1099-1344(199908)42:8<797::aid-jlcr240>3.0.co;2-o