1,4,7,10-tetraazacyclododecane-1-[acetic acid 3-aminoquinoline amide]-4,7,10-tris[acetic acid(glycine tert-butyl ester) amide] | 1369211-69-7

• 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: 1,4,7,10-tetraazacyclododecane-1-[acetic acid 3-aminoquinoline amide]-4,7,10-tris[acetic acid(glycine tert-butyl ester) amide]
• CAS: 1369211-69-7
• 化学式: C₄₃H₆₇N₉O₁₀
• 分子量: 870.059
• InChiKey: BLBSGXLJYQHLKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.77
• 重原子数：
  62.0
• 可旋转键数：
  15.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  221.15
• 氢给体数：
  4.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  1,4,7,10-tetraazacyclododecane-1-[acetic acid 3-aminoquinoline amide]-4,7,10-tris[acetic acid(glycine tert-butyl ester) amide] 、 三氟甲烷磺酸甲酯 以 氯仿 为溶剂， 反应 4.0h， 以60%的产率得到1,4,7,10-tetraazacyclododecane-1-[acetic acid (3-amino-1-methylquinolinium) amide]-4,7,10-tris[acetic acid glycine amide]
  参考文献：
  名称：

  Europium(III) DOTA-tetraamide Complexes as Redox-Active MRI Sensors

  摘要：

  PARACEST redox sensors containing the NAD(+)/NADH mimic N-methylquinolinium moiety as a redox-active functional group have been designed and synthesized. The Eu3+ complex with two quinolinium moieties was nearly completely CEST-silent in the oxidized form but was "turned on" upon reduction with beta-NADH. The CEST effect of the Eu3+ complex containing only one quinolinium group was much less redox-responsive but showed an unexpected sensitivity to pH in the physiologically relevant pH range.

  DOI：

  10.1021/ja211601k
• 作为产物：
  描述：

  3-氨基喹啉 在 sodium carbonate 、 potassium carbonate 作用下， 以 氯仿 、 乙腈 为溶剂， 反应 81.0h， 生成 1,4,7,10-tetraazacyclododecane-1-[acetic acid 3-aminoquinoline amide]-4,7,10-tris[acetic acid(glycine tert-butyl ester) amide]
  参考文献：
  名称：

  Europium(III) DOTA-tetraamide Complexes as Redox-Active MRI Sensors

  摘要：

  PARACEST redox sensors containing the NAD(+)/NADH mimic N-methylquinolinium moiety as a redox-active functional group have been designed and synthesized. The Eu3+ complex with two quinolinium moieties was nearly completely CEST-silent in the oxidized form but was "turned on" upon reduction with beta-NADH. The CEST effect of the Eu3+ complex containing only one quinolinium group was much less redox-responsive but showed an unexpected sensitivity to pH in the physiologically relevant pH range.

  DOI：

  10.1021/ja211601k