3-(S)-(4-nitrobenzyl)-2,6-dioxo-1,4,7,10-tetraazacyclododecane | 1224513-60-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 3-(S)-(4-nitrobenzyl)-2,6-dioxo-1,4,7,10-tetraazacyclododecane
• CAS: 1224513-60-3
• 化学式: C₁₅H₂₁N₅O₄
• 分子量: 335.363
• InChiKey: AHPLQRCDGZILDO-ZDUSSCGKSA-N

物化性质

• 沸点：
  687.2±55.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.07
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  125.4
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-(S)-(4-nitrobenzyl)-2,6-dioxo-1,4,7,10-tetraazacyclododecane 在 硼烷四氢呋喃络合物 、 盐酸 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以28%的产率得到2-(S)-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane trihydrochloride
  参考文献：
  名称：

  Synthesis, in vitro progesterone receptors affinity of gadolinium containing mifepristone conjugates and estimation of binding sites in human breast cancer cells

  摘要：

  Novel gadolinium-based mifepristone conjugates were synthesised using various synthetic routes. Moderate antiprogestagenic activity of the new conjugates was observed in human breast cancer cells (T47-D cells) using AP (alkaline phosphatase) assay. The amount of incorporated Gd determined by inductively coupled plasma mass spectroscopy (ICPMS) indicates the number of binding sites per cell. These conjugates might be important compounds to develop receptor-targeted MRI contrast agents as well as other anti-breast cancer therapeutics. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.048
• 作为产物：
  描述：

  N-[(methoxycarbonyl)methyl]-(S)-p-nitrophenylalanine methyl ester 、 二乙烯三胺 以 甲醇 为溶剂， 反应 264.0h， 以16%的产率得到3-(S)-(4-nitrobenzyl)-2,6-dioxo-1,4,7,10-tetraazacyclododecane
  参考文献：
  名称：

  Synthesis, in vitro progesterone receptors affinity of gadolinium containing mifepristone conjugates and estimation of binding sites in human breast cancer cells

  摘要：

  Novel gadolinium-based mifepristone conjugates were synthesised using various synthetic routes. Moderate antiprogestagenic activity of the new conjugates was observed in human breast cancer cells (T47-D cells) using AP (alkaline phosphatase) assay. The amount of incorporated Gd determined by inductively coupled plasma mass spectroscopy (ICPMS) indicates the number of binding sites per cell. These conjugates might be important compounds to develop receptor-targeted MRI contrast agents as well as other anti-breast cancer therapeutics. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.048