1,1-dimethylethyl N-[2-[[2-[2-[[(1,1-dimethylethoxy)carbonyl](2-hydroxyethyl)amino]-ethyl]-2,6-dihydro-7-hydroxy-6-oxoanthra[1,9-cd]pyrazol-5-yl]amino]ethyl]glycine | 254912-34-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 1,1-dimethylethyl N-[2-[[2-[2-[[(1,1-dimethylethoxy)carbonyl](2-hydroxyethyl)amino]-ethyl]-2,6-dihydro-7-hydroxy-6-oxoanthra[1,9-cd]pyrazol-5-yl]amino]ethyl]glycine
• 英文别名: tert-butyl 2-[2-[[6-hydroxy-14-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]acetate
• CAS: 254912-34-0
• 化学式: C₃₁H₄₁N₅O₇
• 分子量: 595.696
• InChiKey: BISGNCHRDOTRER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.53
• 重原子数：
  43.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  155.25
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  1,1-dimethylethyl N-[2-[[2-[2-[[(1,1-dimethylethoxy)carbonyl](2-hydroxyethyl)amino]-ethyl]-2,6-dihydro-7-hydroxy-6-oxoanthra[1,9-cd]pyrazol-5-yl]amino]ethyl]glycine 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以100%的产率得到N-[2-[[2,6-dihydro-7-hydroxy-2-[2-[(2-hydroxyethyl)amino]ethyl]-6-oxoanthra[1,9-c,d]-pyrazol-5-yl]amino]ethyl]glycine dihydrochloride
  参考文献：
  名称：

  Synthesis of Losoxantrone Metabolites Isolated from Human Urine

  摘要：

  The first regiospecific synthesis of the monoacid metabolites (2) and (3) of losoxantrone is reported. In addition, synthesis of the diacid metabolite (4) via two different routes is also described. The chemical structures of these metabolites as well as their intermediates have been fully characterized.

  DOI：

  10.3987/com-99-8641
• 作为产物：
  描述：

  1,1-dimethylethyl [2-[5-chloro-7-hydroxy-6-oxoanthra[1,9-cd]pyrazol-2(6H)-yl]ethyl] (2-hydroxyethyl)carbamate 在 吡啶 、 三乙胺 、 potassium iodide 作用下， 以 四氢呋喃 为溶剂， 反应 102.0h， 生成 1,1-dimethylethyl N-[2-[[2-[2-[[(1,1-dimethylethoxy)carbonyl](2-hydroxyethyl)amino]-ethyl]-2,6-dihydro-7-hydroxy-6-oxoanthra[1,9-cd]pyrazol-5-yl]amino]ethyl]glycine
  参考文献：
  名称：

  Synthesis of Losoxantrone Metabolites Isolated from Human Urine

  摘要：

  The first regiospecific synthesis of the monoacid metabolites (2) and (3) of losoxantrone is reported. In addition, synthesis of the diacid metabolite (4) via two different routes is also described. The chemical structures of these metabolites as well as their intermediates have been fully characterized.

  DOI：

  10.3987/com-99-8641