| 1447145-70-1

• 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
• CAS: 1447145-70-1
• 化学式: C₂₇H₃₉N₅O₈S
• 分子量: 593.701
• InChiKey: KLXHGFABKJQPML-URFJDIBFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.06
• 重原子数：
  41.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  174.52
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  europium(III) chloride hexahydrate 、 、 4-氨基乙基联苯 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 66.0h， 以37%的产率得到
  参考文献：
  名称：

  Coupling Fast Water Exchange to Slow Molecular Tumbling in Gd³⁺ Chelates: Why Faster Is Not Always Better

  摘要：

  The influence of dynamics on solution state structure is a widely overlooked consideration in chemistry. Variations in Gd3+ chelate hydration with changing coordination geometry and dissociative water exchange kinetics substantially impact the effectiveness (or relaxivity) of monohydrated Gd3+ chelates as T-1-shortening contrast agents for MRI. Theory shows that relaxivity is highly dependent upon the Gd3+-water proton distance (r(GdH)), and yet this distance is almost never considered as a variable in assessing the relaxivity of a Gd3+ chelate as a potential contrast agent. The consequence of this omission can be seen when considering the relaxivity of isomeric Gd3+ chelates that exhibit different dissociative water exchange kinetics. The results described herein show that the relaxivity of a chelate with "optimal" dissociative water exchange kinetics is actually lower than that of an isomeric chelate with "suboptimal" dissociative water exchange. When the rate of molecular tumbling of these chelates is slowed, an approach that has long been understood to increase relaxivity, the observed difference in relaxivity is increased with the more rapidly exchanging ("optimal") chelate exhibiting lower relaxivity than the "suboptimally" exchanging isomer. The difference between the chelates arises from a non-field-dependent parameter: either the hydration number (q) or r(GdH). For solution state Gd3+ chelates, changes in the values of q and r(GdH) are indistinguishable. These parametric expressions simply describe the hydration state of the chelate-i.e., the number and position of closely associating water molecules. The hydration state (q/r(GdH)(6)) of a chelate is intrinsically linked to its dissociative water exchange rate k(ex), and the interrelation of these parameters must be considered when examining the relaxivity of Gd3+ chelates. The data presented herein indicate that the changes in the hydration parameter (q/r(GdH)(6)) associated with changing dissociative water exchange kinetics has a profound effect on relaxivity and suggest that achieving the highest relaxivities in monohydrated Gd3+ chelates is more complicated than simply "optimizing" dissociative water exchange kinetics.

  DOI：

  10.1021/ic400308a
• 作为产物：
  描述：

  硫光气 、 在 盐酸 作用下， 以 氯仿 、 水 为溶剂， 反应 18.0h， 以93%的产率得到
  参考文献：
  名称：

  Coupling Fast Water Exchange to Slow Molecular Tumbling in Gd³⁺ Chelates: Why Faster Is Not Always Better

  摘要：

  The influence of dynamics on solution state structure is a widely overlooked consideration in chemistry. Variations in Gd3+ chelate hydration with changing coordination geometry and dissociative water exchange kinetics substantially impact the effectiveness (or relaxivity) of monohydrated Gd3+ chelates as T-1-shortening contrast agents for MRI. Theory shows that relaxivity is highly dependent upon the Gd3+-water proton distance (r(GdH)), and yet this distance is almost never considered as a variable in assessing the relaxivity of a Gd3+ chelate as a potential contrast agent. The consequence of this omission can be seen when considering the relaxivity of isomeric Gd3+ chelates that exhibit different dissociative water exchange kinetics. The results described herein show that the relaxivity of a chelate with "optimal" dissociative water exchange kinetics is actually lower than that of an isomeric chelate with "suboptimal" dissociative water exchange. When the rate of molecular tumbling of these chelates is slowed, an approach that has long been understood to increase relaxivity, the observed difference in relaxivity is increased with the more rapidly exchanging ("optimal") chelate exhibiting lower relaxivity than the "suboptimally" exchanging isomer. The difference between the chelates arises from a non-field-dependent parameter: either the hydration number (q) or r(GdH). For solution state Gd3+ chelates, changes in the values of q and r(GdH) are indistinguishable. These parametric expressions simply describe the hydration state of the chelate-i.e., the number and position of closely associating water molecules. The hydration state (q/r(GdH)(6)) of a chelate is intrinsically linked to its dissociative water exchange rate k(ex), and the interrelation of these parameters must be considered when examining the relaxivity of Gd3+ chelates. The data presented herein indicate that the changes in the hydration parameter (q/r(GdH)(6)) associated with changing dissociative water exchange kinetics has a profound effect on relaxivity and suggest that achieving the highest relaxivities in monohydrated Gd3+ chelates is more complicated than simply "optimizing" dissociative water exchange kinetics.

  DOI：

  10.1021/ic400308a