1-N-(3-(tert-butoxycarbonyl)propylamino)-4,7,10-tris-(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide | 1072781-42-0

• 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-N-(3-(tert-butoxycarbonyl)propylamino)-4,7,10-tris-(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide
• CAS: 1072781-42-0
• 化学式: C₃₆H₆₅N₉O₁₂
• 分子量: 815.965
• InChiKey: QWJGFGHJQKNPAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.72
• 重原子数：
  57.0
• 可旋转键数：
  21.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  246.59
• 氢给体数：
  5.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  1-N-(3-(tert-butoxycarbonyl)propylamino)-4,7,10-tris-(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide 、 三氟乙酸 以 二氯甲烷 为溶剂， 以100%的产率得到1-N-(3-aminopropylamino)-4,7,10-tris-(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide trifluoroacetic salt
  参考文献：
  名称：

  Polymeric PARACEST Agents for Enhancing MRI Contrast Sensitivity

  摘要：

  Linear polymers of PARACEST agents were prepared by using classical free radical chain polymerization conditions. The Eu(3+)-polymers exhibited similar intermediate-to-slow water exchange and CEST characteristics as the Eu(3-) monomers. This provided an avenue to lower the detection limit of these imaging agents substantially and makes them potentially useful as MRI sensors for molecular imaging.

  DOI：

  10.1021/ja805775u
• 作为产物：
  描述：

  4,7,10-tris(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-4,7,10-triacetamide 、 [[(bromoacetyl)amino]propyl]-carbamic acid 1,1-dimethylethyl ester 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以86%的产率得到1-N-(3-(tert-butoxycarbonyl)propylamino)-4,7,10-tris-(N-ethylacetate)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide
  参考文献：
  名称：

  Polymeric PARACEST Agents for Enhancing MRI Contrast Sensitivity

  摘要：

  Linear polymers of PARACEST agents were prepared by using classical free radical chain polymerization conditions. The Eu(3+)-polymers exhibited similar intermediate-to-slow water exchange and CEST characteristics as the Eu(3-) monomers. This provided an avenue to lower the detection limit of these imaging agents substantially and makes them potentially useful as MRI sensors for molecular imaging.

  DOI：

  10.1021/ja805775u