[[7-Amino-2-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]-1-hydroxyheptan-3-yl]-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: [[7-Amino-2-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]-1-hydroxyheptan-3-yl]-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
• 英文别名: [[7-amino-2-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]-1-hydroxyheptan-3-yl]-[[2-ethoxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
• 化学式: C₂₉H₄₉N₃O₁₁P₂
• 分子量: 677.7
• InChiKey: VHUQPMMZDYZCHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.2
• 重原子数：
  45
• 可旋转键数：
  22
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  227
• 氢给体数：
  8
• 氢受体数：
  14

文献信息

• BIFUNCTIONAL CHELATING AGENTS
  申请人：GENERAL ELECTRIC COMPANY

  公开号：US20140088314A1

  公开（公告）日：2014-03-27

  A chelating agent, a metal-chelate, and a contrast agent are provided, wherein the chelating agent comprises a compound of structure (I) wherein R 1 , R 2 , R 3 , R 8 , R 7 , R′ 7 R′ 1 , R′ 2 , R′ 3 and R 8 ′ are selected from a hydrogen, a protected C 1 -C 3 hydroxyalkyl group, a C 1 -C 3 alkyl group; R 4 and R′ 4 are selected from a hydrogen, a hydroxyl group, a protected hydroxy group, a protected C 1 -C 3 hydroxyalkyl group, a C 1 -C 3 alkyl group; n is an integer between 0 and 4; R 5 and R′ 5 are selected from a hydrogen, a protecting group selected from the group consisting of C 1 -C 30 aliphatic radicals, C 3 -C 30 cycloaliphatic radicals, C 2 -C 30 aromatic radicals; R 9 and R′ 9 are selected form a hydrogen or a protecting group selected from the group consisting of C 1 -C 30 aliphatic radicals, C 3 -C 30 cycloaliphatic radicals, C 2 -C 30 aromatic radicals, m is an integer between 0 and 10; and at least one of R 7 and R′ 7 is acidic group or a protected acidic group.

  提供了一种螯合剂、金属螯合物和对比剂，其中螯合剂包括结构（I）的化合物，其中R1、R2、R3、R8、R7、R′7、R′1、R′2、R′3和R8′从氢、受保护的C1-C3羟基烷基基团、C1-C3烷基基团中选择；R4和R′4从氢、羟基、受保护的羟基、受保护的C1-C3羟基烷基基团、C1-C3烷基基团中选择；n是0到4之间的整数；R5和R′5从氢、选自C1-C30脂肪基、C3-C30环脂肪基、C2-C30芳香基的保护基中选择；R9和R′9从氢或选自C1-C30脂肪基、C3-C30环脂肪基、C2-C30芳香基的保护基中选择；m是0到10之间的整数；并且R7和R′7中的至少一个是酸性基团或受保护的酸性基团。