| 1321856-52-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• CAS: 1321856-52-3
• 化学式: C₃₉H₇₄N₁₄O₁₁
• 分子量: 915.104
• InChiKey: KOHVGAPCQBNNQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.68
• 重原子数：
  64.0
• 可旋转键数：
  28.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  321.9
• 氢给体数：
  8.0
• 氢受体数：
  18.0

反应信息

• 作为产物：
  描述：

  N-叔丁氧羰基-1,2-乙二胺 、 FMOC-beta-丙氨酸 、 Fmoc-L-蛋氨酸 、 溴乙酸 、 2-甲氧基乙胺 、 1,4,7,10-四氮杂环十二烷-1,4,7-三乙酸三叔丁酯 在 N-甲基吗啉 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 哌啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  On-Bead Combinatorial Synthesis and Imaging of Chemical Exchange Saturation Transfer Magnetic Resonance Imaging Agents To Identify Factors That Influence Water Exchange

  摘要：

  The sensitivity of magnetic resonance imaging (MRI) contrast agents is highly dependent on the rate of water exchange between the inner sphere of a paramagnetic ion and bulk water. Normally, identifying a paramagnetic complex that has optimal water exchange kinetics is done by synthesizing and testing one compound at a time. We report here a rapid, economical on-bead combinatorial synthesis of a library of imaging agents. Eighty different 1,4,7,10-tetraazacyclododecan-1,4,7,10-tetraacetic acid (DOTA)-tetraamide peptoid derivatives were prepared on beads using a variety of charged, uncharged but polar, hydrophobic, and variably sized primary amines. A single chemical exchange saturation transfer image of the on-bead library easily distinguished those compounds having the most favorable water exchange kinetics. This combinatorial approach will allow rapid screening of libraries of imaging agents to identify the chemical characteristics of a ligand that yield the most sensitive imaging agents. This technique could be automated and readily adapted to other types of MRI or magnetic resonance/positron emission tomography agents as well.

  DOI：

  10.1021/ja201123f