1,4,7,10-tetrakis[N,N-bis(carboxymethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane

• 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-tetrakis[N,N-bis(carboxymethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane
• 英文别名: 2-[Carboxymethyl-[3-[4,7,10-tris[3-[bis(carboxymethyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]acetic acid
• 化学式: C₃₆H₆₄N₈O₁₆
• 分子量: 864.948
• InChiKey: JVYNQZVCWPQUPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -19.8
• 重原子数：
  60
• 可旋转键数：
  32
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  324
• 氢给体数：
  8
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  sodium monochloroacetic acid 、 1,4,7,10-tetrakis(3-aminopropyl)-1,4,7,10-tetraazacyclododecane 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 24.0h， 以43%的产率得到1,4,7,10-tetrakis[N,N-bis(carboxymethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane
  参考文献：
  名称：

  Efficient Reduction oftetrakis(2‐Cyanoethyl)cyclen with Sodium–Toluene and Synthesis of Carboxymethyl‐ and Hydroxyethyl Functionalized Second Generation Pendant Arms Appended Cyclens

  摘要：

  1,4,7,10-tetrakis(2-Cyanoethyl)-1,4,7,10-tetraazacyclododecane (1) is efficiently reduced with sodium-toluene to give 1,4,7, 10-tetrakis(3-aminopropyl)-1,4,7,10-tetraazacyclododecane (2), which on alkylation affords carboxymethyl- and hydroxyethyl-functionalized second generation pendant ann appended cyclens, 1,4,7,10-tetrakis[N,N-bis (carboxymethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane (3), and 1,4,7,10-tetrakis[N,N-bis(2-hydroxyethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane (4).

  DOI：

  10.1081/scc-200026243

文献信息

• Efficient Reduction of<i>tetrakis</i>(2‐Cyanoethyl)cyclen with Sodium–Toluene and Synthesis of Carboxymethyl‐ and Hydroxyethyl Functionalized Second Generation Pendant Arms Appended Cyclens
  作者：B. Jebasingh、V. Alexander

  DOI：10.1081/scc-200026243

  日期：2004.1

  1,4,7,10-tetrakis(2-Cyanoethyl)-1,4,7,10-tetraazacyclododecane (1) is efficiently reduced with sodium-toluene to give 1,4,7, 10-tetrakis(3-aminopropyl)-1,4,7,10-tetraazacyclododecane (2), which on alkylation affords carboxymethyl- and hydroxyethyl-functionalized second generation pendant ann appended cyclens, 1,4,7,10-tetrakis[N,N-bis (carboxymethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane (3), and 1,4,7,10-tetrakis[N,N-bis(2-hydroxyethyl)-3-propylamino]-1,4,7,10-tetraazacyclododecane (4).