1,4-bis(carboxymethyl)-6-[bis(carboxymethyl)]amino-6-(2-oxa-3-oxo-5-carboxy)pentylperhydro-1,4-diazepine | 1174734-04-3

• 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: 1,4-bis(carboxymethyl)-6-[bis(carboxymethyl)]amino-6-(2-oxa-3-oxo-5-carboxy)pentylperhydro-1,4-diazepine
• CAS: 1174734-04-3
• 化学式: C₁₈H₂₇N₃O₁₂
• 分子量: 477.425
• InChiKey: CMPPSBZDXBVUEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.61
• 重原子数：
  33.0
• 可旋转键数：
  14.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  222.52
• 氢给体数：
  5.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  1,4-bis(t-butoxycarbonylmethyl)-6-[bis(t-butoxycarbonylmethyl)]amino-6-[2-oxa-3-oxo-5-carboxy]pentylperhydro-1,4-diazepine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以68 mg的产率得到1,4-bis(carboxymethyl)-6-[bis(carboxymethyl)]amino-6-(2-oxa-3-oxo-5-carboxy)pentylperhydro-1,4-diazepine
  参考文献：
  名称：

  Fast and easy access to efficient bifunctional chelators for MRI applications

  摘要：

  Novel bifunctional agents based on the AAZTA (6-amino-6-methylperhydro-1,4-diazepinetetraacetic acid) structure with hydroxyl, carboxyl and chloro functional groups were prepared. The Gd-III complexes show optimal magnetic properties making them very good candidates for conjugation to biomolecules for molecular imaging applications. An example of conjugation to a bile acid derivative is also reported. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.024