5-(2,3-dihydroxy-propionylamino)-N-(2,3-dihydroxy-propyl)-N'-(2-{3-[(2,3-dihydroxy-propyl)-5-(2,3-dihydroxy-propionylamino)-methyl-carbamoyl]-2,4,6-triiodo-benzoylamino}-ethyl)-N'-(2-hydroxy-ethyl)-2,4,6-triiodo-N-methyl-isophthalamide | 1140331-78-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-(2,3-dihydroxy-propionylamino)-N-(2,3-dihydroxy-propyl)-N'-(2-{3-[(2,3-dihydroxy-propyl)-5-(2,3-dihydroxy-propionylamino)-methyl-carbamoyl]-2,4,6-triiodo-benzoylamino}-ethyl)-N'-(2-hydroxy-ethyl)-2,4,6-triiodo-N-methyl-isophthalamide
• 英文别名: 5-(2,3-dihydroxypropanoylamino)-1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• CAS: 1140331-78-7
• 化学式: C₃₄H₄₂I₆N₆O₁₅
• 分子量: 1536.17
• InChiKey: QKKMJOQUPMHDEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  61
• 可旋转键数：
  21
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  330
• 氢给体数：
  12
• 氢受体数：
  15

文献信息

• [EN] CONTRAST AGENTS<br/>[FR] PRODUITS DE CONTRASTE
  申请人：GE HEALTHCARE AS

  公开号：WO2009047317A1

  公开（公告）日：2009-04-16

  The present invention relates to a class of compounds and to diagnostic compositions containing such compounds where the compounds are iodine containing compounds. More specifically the iodine containing compounds are chemical compounds containing two linked iodinated phenyl groups of the general formula (I) and salts or optical active isomers thereof, wherein each R1 independently are the same or different and denotes a hydrogen atom or a C1 to C4 straight of branched alkyl group which is optionally substituted by 1 to 4 - OH groups; each of R2 and R3 independently are the same or different and denote a hydrogen atom or a C1 to C4 straight of branched alkyl group; each R4 independently are the same or different and denote C1 to C6 straight of branched alkyl moieties substituted by up to 6 -OH groups; and each R5 independently are the same or different and denote C1 to C4 straight of branched alkyl moieties substituted by up to 4 -OH groups. The invention also relates to the use of such diagnostic compositions as contrast agents in diagnostic imaging and in particular in X-ray imaging, and to contrast media containing such compounds.

  本发明涉及一类化合物和包含这种化合物的诊断组合物，其中这些化合物是含碘化合物。更具体地说，这些含碘化合物是化学化合物，包含两个连接的碘化苯基团，其一般式为(I)的盐或光学活性异构体，其中每个R1独立地相同或不同，并表示氢原子或C1到C4的直链或支链烷基基团，该基团可选择地被1到4个-OH基取代；每个R2和R3独立地相同或不同，并表示氢原子或C1到C4的直链或支链烷基基团；每个R4独立地相同或不同，并表示C1到C6的直链或支链烷基基团，该基团被高达6个-OH基取代；每个R5独立地相同或不同，并表示C1到C4的直链或支链烷基基团，该基团被高达4个-OH基取代。该发明还涉及将这种诊断组合物用作对比剂进行诊断成像，特别是在X射线成像中的应用，以及包含这种化合物的对比介质。