2-[carboxymethyl-[(1S,2S)-2-[(2-hydroxy-5-methoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetic acid

• 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: 2-[carboxymethyl-[(1S,2S)-2-[(2-hydroxy-5-methoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetic acid
• 化学式: C₂₄H₃₆N₂O₈
• 分子量: 480.6
• InChiKey: PCWRNLYLIFONIS-OALUTQOASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  34
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  137
• 氢给体数：
  3
• 氢受体数：
  10

文献信息

• [EN] MANGANESE-BASED MAGNETIC RESONANCE CONTRAST AGENTS<br/>[FR] AGENTS DE CONTRASTE POUR RÉSONANCE MAGNÉTIQUE À BASE DE MANGANÈSE
  申请人：GEN HOSPITAL CORP

  公开号：WO2014107722A1

  公开（公告）日：2014-07-10

  Manganese coordination complexes with utility as magnetic resonance probes and as biological reductant sensors are disclosed. In one embodiment, ligands can stabilize both the Mn2+ and Mn3+ oxidation states. In the presence of a reductant such as glutathione, low relaxivity MnIII-HBET is rapidly converted to high relaxivity MnII-HBET with a 3-fold increase in relaxivity, and concomitant increase in magnetic resonance signal. In another embodiment, ligands were designed to chelate Mn(ll) in a thermodynamically stable and kinetically inert fashion while allowing for direct interaction of Mn(ll) with water. In yet another embodiment, high molecular weight multimers containing six Mn(ll) chelators were prepared. The high molecular weight results in slower tumbling of the molecules in solution and can strongly enhance the Mn(ll) relaxivity.

  锰配位络合物具有作为磁共振探针和生物还原剂传感器的实用性。在一个实施例中，配体可以稳定Mn2+和Mn3+的氧化态。在存在谷胱甘肽等还原剂的情况下，低弛豫率的MnIII-HBET会迅速转化为高弛豫率的MnII-HBET，其弛豫率增加了3倍，并伴随着磁共振信号的增加。在另一个实施例中，设计了配体以热力学稳定和动力学惰性的方式螯合Mn(ll)，同时允许Mn(ll)与水直接相互作用。在另一个实施例中，制备了含有六个Mn(ll)螯合剂的高分子量多聚体。高分子量导致溶液中分子的翻滚速度较慢，并且可以强烈增强Mn(ll)的弛豫率。
• MANGANESE-BASED MAGNETIC RESONANCE CONTRAST AGENTS
  申请人：CARAVAN Peter

  公开号：US20150336996A1

  公开（公告）日：2015-11-26

  Manganese coordination complexes with utility as magnetic resonance probes and as biological reductant sensors are disclosed. In one embodiment, ligands can stabilize both the Mn 2+ and Mn 3+ oxidation states. In the presence of a reductant such as glutathione, low relaxivity Mn III -HBET is rapidly converted to high relaxivity Mn II -HBET with a 3-fold increase in relaxivity, and concomitant increase in magnetic resonance signal. In another embodiment, ligands were designed to chelate Mn(ll) in a thermodynamically stable and kinetically inert fashion while allowing for direct interaction of Mn(ll) with water. In yet another embodiment, high molecular weight multimers containing six Mn(ll) chelators were prepared. The high molecular weight results in slower tumbling of the molecules in solution and can strongly enhance the Mn(ll) relaxivity.

  本文介绍了具有作为磁共振探针和生物还原物传感器实用性的锰配位化合物。在一种实施方式中，配体可以稳定Mn2+和Mn3+的氧化态。在存在还原剂如谷胱甘肽的情况下，低弛豫率MnIII-HBET会迅速转化为高弛豫率MnII-HBET，弛豫率增加3倍，磁共振信号同时增加。在另一种实施方式中，设计了配体以热力学稳定和动力学惰性的方式螯合Mn(ll)，同时允许Mn(ll)与水直接相互作用。在另一种实施方式中，准备了含有六个Mn(ll)螯合剂的高分子量多聚体。高分子量导致分子在溶液中翻滚速度较慢，可以强烈增强Mn(ll)的弛豫率。
• US9944668B2
  申请人：——

  公开号：US9944668B2

  公开（公告）日：2018-04-17