2-[1,4,7,10-tetraaza-7-(1-carboxy-2-benzyloxy-ethyl)-4,10-di(carboxymethyl)-cyclododecane-1-yl]-3-benzyloxypropionic acid | 124628-04-2

• 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-[1,4,7,10-tetraaza-7-(1-carboxy-2-benzyloxy-ethyl)-4,10-di(carboxymethyl)-cyclododecane-1-yl]-3-benzyloxypropionic acid
• 英文别名: α1,α7-bis[(phenylmethoxy)methyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid；2-[4,10-Bis(carboxymethyl)-7-(1-carboxy-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-phenylmethoxypropanoic acid
• CAS: 124628-04-2
• 化学式: C₃₂H₄₄N₄O₁₀
• 分子量: 644.722
• InChiKey: UFNIDIKDLQOGEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.8
• 重原子数：
  46
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  181
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  gadolinium(III) oxide 、 2-[1,4,7,10-tetraaza-7-(1-carboxy-2-benzyloxy-ethyl)-4,10-di(carboxymethyl)-cyclododecane-1-yl]-3-benzyloxypropionic acid 、 N-甲基-D-葡胺 以 水 为溶剂， 以100%的产率得到{gadolinium(C8H17N4(CH2COO)2(CH(COO)CH2OCH2C6H5)2)(D(-)-N-methylglucamine)}
  参考文献：
  名称：

  Aime, Silvio; Botta, Mauro; Ermondi, Giuseppe, Inorganic Chemistry, 1992, vol. 31, # 6, p. 1100 - 1103

  摘要：

  DOI：

文献信息

• Contrast Agents Endowed with High Relaxivity for Use in Magnetic Resonance Imaging (Mri) Which Contain a Chelating Moiety with Polyhydroxylated Substituents
  申请人：Aime Silvio

  公开号：US20070258905A1

  公开（公告）日：2007-11-08

  The present invention relates to a new class of paramagnetic ion-based contrast agents of molecular weight lower than 3.5 kDa that show a pharmacokinetic profile analogous to that of the commonly used T1-general extravascular agents and that are further characterized by a higher relaxivity.

  本发明涉及一种新的顺磁离子基对比剂，其分子量低于3.5 kDa，显示类似于常用的T1通用非血管内对比剂的药代动力学特征，并且具有更高的弛豫度。
• Contrast agents endowed with high relaxivity
  申请人：Aime Silvio

  公开号：US20110256067A1

  公开（公告）日：2011-10-20

  The present invention relates to a novel class of paramagnetic ion-based contrast agents of formula (I), wherein a chelating backbone moiety is highly functionalized by the presence of one or more polyhydroxylated chain, that show a pharmacokinetic profile analogous to that of the commonly used T1-general extravascular agents (NSA) but are further characterized by a higher relaxivity.

  本发明涉及一种新型的基于顺磁离子的对比剂类别，其化学式为(I)，其中螯合骨架部分通过一个或多个多羟基链的存在高度功能化，表现出与常用的T1通用非血管外用对比剂(NSA)相似的药代动力学特征，但具有更高的弛豫度。
• Macrocyclic chelating agents and chelates thereof
  申请人：BRACCO S.p.A.

  公开号：EP0325762B1

  公开（公告）日：1995-03-22
• 1,4,7,10-TETRAAZABICYCLO 8.2.2]TETRADECAN-2-ONE, A PROCESS FOR THE PREPARATION THEREOF AND THE USE THEREOF FOR THE PREPARATION OF TETRAAZAMACROCYCLES
  申请人：BRACCO S.p.A.

  公开号：EP0998476B1

  公开（公告）日：2004-05-06
• A PROCESS FOR THE PREPARATION OF TETRAAZAMACROCYCLES
  申请人：BRACCO IMAGING S.p.A.

  公开号：EP0998466B1

  公开（公告）日：2002-10-16