2-(4,7-bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)octanoic acid | 1261060-14-3

• 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-(4,7-bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)octanoic acid
• CAS: 1261060-14-3
• 化学式: C₂₆H₄₉N₃O₆
• 分子量: 499.692
• InChiKey: AXATUCUNTINLHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.01
• 重原子数：
  35.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  99.62
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-(4,7-bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)octanoic acid 、 Fmoc-甘氨酸 、 Fmoc-L-天冬氨酸 beta-叔丁酯 、 Fmoc-Pbf-L-精氨酸 在 N,N-二异丙基乙胺 、 哌啶 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 以76.5%的产率得到2,2'-(7-((4S,10S)-1-carboxy-4-(carboxymethyl)-10-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazadocosan-16-yl)-1,4,7-triazonane-1,4-diyl)diacetic acid
  参考文献：
  名称：

  Gallium labeled NOTA-based conjugates for peptide receptor-mediated medical imaging

  摘要：

  We report a straightforward and efficient synthetic strategy for the synthesis of three model glycine-arginine-glycine-aspartic acid-glycine (GRGDG) conjugates based on derivatives of NOTA and of their Ga(III) complexes targeted to the integrin alpha(v)beta(3) receptor. Ga-71 NMR spectroscopy showed that the Ga(III)-labeled conjugates are highly stable in aqueous solution. The Ga-67-labeled conjugates proved to have high kinetic stability and showed a weak but specific binding to the receptors in a U87MG-glioblastoma cell line. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.059
• 作为产物：
  描述：

  di-tert-butyl 2,2'-(7-(1-(benzhydryloxy)-1-oxooctan-2-yl)-1,4,7-triazonane-1,4-diyl)diacetate 在 palladium 10% on activated carbon 、 甲酸铵 作用下， 以 乙醇 为溶剂， 生成 2-(4,7-bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)octanoic acid
  参考文献：
  名称：

  Gallium labeled NOTA-based conjugates for peptide receptor-mediated medical imaging

  摘要：

  We report a straightforward and efficient synthetic strategy for the synthesis of three model glycine-arginine-glycine-aspartic acid-glycine (GRGDG) conjugates based on derivatives of NOTA and of their Ga(III) complexes targeted to the integrin alpha(v)beta(3) receptor. Ga-71 NMR spectroscopy showed that the Ga(III)-labeled conjugates are highly stable in aqueous solution. The Ga-67-labeled conjugates proved to have high kinetic stability and showed a weak but specific binding to the receptors in a U87MG-glioblastoma cell line. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.059