2-[(2-{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-ethoxycarbonylmethyl-amino}-ethyl)-ethoxycarbonylmethyl-amino]-2-((E)-7-oxo-hept-2-enyl)-malonic acid diethyl ester | 847758-48-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[(2-{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-ethoxycarbonylmethyl-amino}-ethyl)-ethoxycarbonylmethyl-amino]-2-((E)-7-oxo-hept-2-enyl)-malonic acid diethyl ester
• CAS: 847758-48-9
• 化学式: C₃₄H₅₇N₃O₁₃
• 分子量: 715.839
• InChiKey: FTQIJDMNVPMOEC-UHFFFAOYSA-N

物化性质

• 沸点：
  710.8±60.0 °C(Predicted)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  50.0
• 可旋转键数：
  29.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  184.59
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  2-[(2-{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-ethoxycarbonylmethyl-amino}-ethyl)-ethoxycarbonylmethyl-amino]-2-((E)-7-oxo-hept-2-enyl)-malonic acid diethyl ester 在 lithium hydroxide 、 sodium chlorite 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 叔丁醇 为溶剂， 反应 66.0h， 生成
  参考文献：
  名称：

  Synthesis and in vivo biodistribution of BPA–Gd–DTPA complex as a potential MRI contrast carrier for neutron capture therapy

  摘要：

  p-Boronophenylalanine (BPA) conjugated Gd-DTPA complex (3) was synthesized from the active methyne compound 6, the allylic carbonate 7, and BPA by the palladium-catalyzed allylation reaction followed by the DCC coupling reaction. The in vivo biodistribution of complex 3 was evaluated by prompt gamma-ray analysis and alpha-autoradiography using the tumor-bearing rats. High accumulation of gadolinium was observed in the kidney and the %ID values were 0.17 and 0.088 at 20 and 60 min after injection of 3, respectively. The accumulation was also observed in the tumor and the %ID values were 0.010 and 0.0025 at 20 and 60 min after injection, respectively. The visualization experiment of boron distribution in the tumor-bearing rat by alpha-autoradiography indicates that boron was accumulated in the tumor and the intestines at 20 min after injection. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.10.046
• 作为产物：
  描述：

  Carbonic acid 5-(tert-butyl-dimethyl-silanyloxy)-1-vinyl-pentyl ester ethyl ester 在 pyridine-SO3 complex 、 四丁基氟化铵 、 三乙胺 、 1,2-双(二苯基膦)乙烷 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 58.5h， 生成 2-[(2-{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-ethoxycarbonylmethyl-amino}-ethyl)-ethoxycarbonylmethyl-amino]-2-((E)-7-oxo-hept-2-enyl)-malonic acid diethyl ester
  参考文献：
  名称：

  Synthesis and in vivo biodistribution of BPA–Gd–DTPA complex as a potential MRI contrast carrier for neutron capture therapy

  摘要：

  p-Boronophenylalanine (BPA) conjugated Gd-DTPA complex (3) was synthesized from the active methyne compound 6, the allylic carbonate 7, and BPA by the palladium-catalyzed allylation reaction followed by the DCC coupling reaction. The in vivo biodistribution of complex 3 was evaluated by prompt gamma-ray analysis and alpha-autoradiography using the tumor-bearing rats. High accumulation of gadolinium was observed in the kidney and the %ID values were 0.17 and 0.088 at 20 and 60 min after injection of 3, respectively. The accumulation was also observed in the tumor and the %ID values were 0.010 and 0.0025 at 20 and 60 min after injection, respectively. The visualization experiment of boron distribution in the tumor-bearing rat by alpha-autoradiography indicates that boron was accumulated in the tumor and the intestines at 20 min after injection. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.10.046