acetic acid {3-[3-(acetyl{3,5-bis[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenyl}amino)-2-hydroxypropylcarbamoyl]-5-[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenylcarbamoyl}methyl ester | 1150307-25-7

• 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: acetic acid {3-[3-(acetyl{3,5-bis[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenyl}amino)-2-hydroxypropylcarbamoyl]-5-[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenylcarbamoyl}methyl ester
• 英文别名: Acetic acid {3-[3-(acetyl-{3,5-bis-[(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-carbamoyl]-2,4,6-triiodo-phenyl}-amino)-2-hydroxy-propylcarbamoyl]-5-[(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-carbamoyl]-2,4,6-triiodo-phenylcarbamoyl}-methyl ester；[2-[3-[[3-[N-acetyl-3,5-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]carbamoyl]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
• CAS: 1150307-25-7
• 化学式: C₄₃H₅₂I₆N₆O₁₅
• 分子量: 1654.34
• InChiKey: JSOQXUIVISWOHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  70
• 可旋转键数：
  19
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  268
• 氢给体数：
  6
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  acetic acid {3-[3-(acetyl{3,5-bis[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenyl}amino)-2-hydroxypropylcarbamoyl]-5-[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenylcarbamoyl}methyl ester 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
  参考文献：
  名称：

  [EN] CONTRAST AGENTS
  [FR] AGENTS DE CONTRASTE

  摘要：

  式(I)的化合物RA-CO-N(R2)-(CR12)n-N(R5)-RB及其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、羟基、C1到C4的直链或支链烷基或C1到C4的直链或支链氧烷基；R2表示氢原子或C1到C4的直链或支链烷基；R5独立地相同或不同，并表示酰基；RA和RB独立地相同或不同，并表示三碘苯基，优选为在3和5位进一步取代两个R3基团的2,4,6-三碘苯基，其中每个R3相同或不同，并表示氢原子或非离子亲水基团，但化合物中至少有一个R3基团是亲水基团；n表示1到6的正整数。本发明还涉及将这种诊断组合物用作诊断成像中的造影剂，特别是在X射线成像中的造影剂，以及含有这种化合物的造影剂。

  公开号：

  WO2009060021A1
• 作为产物：
  描述：

  acetic acid {3-chlorocarbonyl-5-[(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-carbamoyl]-2,4,6-triiodo-phenylcarbamoyl}-methyl ester 、 5-[acetyl(3-amino-2-hydroxypropyl)amino]-N-(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)-N'-(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)-2,4,6-triiodoisophthalamide 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以33%的产率得到acetic acid {3-[3-(acetyl{3,5-bis[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenyl}amino)-2-hydroxypropylcarbamoyl]-5-[(2,2-dimethyl[1,3]dioxolan-4-ylmethyl)carbamoyl]-2,4,6-triiodophenylcarbamoyl}methyl ester
  参考文献：
  名称：

  [EN] CONTRAST AGENTS
  [FR] AGENTS DE CONTRASTE

  摘要：

  式(I)的化合物RA-CO-N(R2)-(CR12)n-N(R5)-RB及其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、羟基、C1到C4的直链或支链烷基或C1到C4的直链或支链氧烷基；R2表示氢原子或C1到C4的直链或支链烷基；R5独立地相同或不同，并表示酰基；RA和RB独立地相同或不同，并表示三碘苯基，优选为在3和5位进一步取代两个R3基团的2,4,6-三碘苯基，其中每个R3相同或不同，并表示氢原子或非离子亲水基团，但化合物中至少有一个R3基团是亲水基团；n表示1到6的正整数。本发明还涉及将这种诊断组合物用作诊断成像中的造影剂，特别是在X射线成像中的造影剂，以及含有这种化合物的造影剂。

  公开号：

  WO2009060021A1

文献信息

• CONTRAST AGENTS
  申请人：Morrison-Iverson Veronique

  公开号：US20100233097A1

  公开（公告）日：2010-09-16

  Compounds of formula (I) R A —CO—N(R 2 )—(CR 1 2 ) n —N(R 5 )—R B and salts or optical active isomers thereof, wherein each R 1 independently are the same or different and denotes a hydrogen atom, a hydroxyl group, a C 1 to C 4 straight of branched alkyl group or a C 1 to C 4 straight of branched oxyalkyl group; R 2 denotes a hydrogen atom or a C 1 to C 4 straight of branched alkyl group; R 5 independently are the same or different and denotes a acyl moiety; R A and R B independently are the same or different and denote a triiodinated phenyl group, preferably a 2,4,6-triiodinated phenyl group further substituted by two groups R 3 in the 3 and 5 positions wherein each R 3 are the same or different and denote a hydrogen atom or a non-ionic hydrophilic moiety, provided that at least one R 3 group in the compound of formula (I) is a hydrophilic moiety; and n denotes a positive integer of 1 to 6. 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.

  化合物的公式（I）为RA—CO—N（R2）—（CR12）n—N（R5）—RB及其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，羟基，C1到C4的直链或支链烷基或C1到C4的直链或支链氧烷基; R2表示氢原子或C1到C4的直链或支链烷基; R5独立地相同或不同，并表示酰基; RA和RB独立地相同或不同，并表示三碘苯基，优选为进一步取代3和5位上的两个R3基团的2,4,6-三碘苯基，其中每个R3相同或不同，并表示氢原子或非离子亲水基团，前提是化合物的公式（I）中至少有一个R3基团是亲水基团; n表示1到6的正整数。本发明还涉及将这种诊断组分作为对比剂用于诊断成像，特别是X射线成像，以及含有这种化合物的对比介质的使用。
• Contrast agents
  申请人：GE Healthcare AS

  公开号：US08323619B2

  公开（公告）日：2012-12-04

  Compounds of formula (I) RA—CO—N(R2)—(CR12)n—N(R5)—RB and salts or optical active isomers thereof, wherein each R1 independently are the same or different and denotes a hydrogen atom, a hydroxyl group, a C1 to C4 straight of branched alkyl group or a C1 to C4 straight of branched oxyalkyl group; R2 denotes a hydrogen atom or a C1 to C4 straight of branched alkyl group; R5 independently are the same or different and denotes a acyl moiety; RA and RB independently are the same or different and denote a triiodinated phenyl group, preferably a 2,4,6-triiodinated phenyl group further substituted by two groups R3 in the 3 and 5 positions wherein each R3 are the same or different and denote a hydrogen atom or a non-ionic hydrophilic moiety, provided that at least one R3 group in the compound of formula (I) is a hydrophilic moiety; and n denotes a positive integer of 1 to 6. 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.

  式(I)的化合物，其中RA—CO—N(R2)—(CR12)n—N(R5)—RB和其盐或光学活性异构体，其中每个R1独立地是相同或不同的，表示氢原子，羟基，C1到C4的直链或支链烷基或C1到C4的直链或支链氧烷基；R2表示氢原子或C1到C4的直链或支链烷基；R5独立地是相同或不同的，表示酰基；RA和RB独立地是相同或不同的，表示三碘苯基，优选为2,4,6-三碘苯基，进一步取代3和5位的两个R3基团，其中每个R3相同或不同，表示氢原子或非离子亲水基团，但至少在式(I)的化合物中至少有一个R3基团是亲水基团；n表示1到6的正整数。本发明还涉及将这种诊断组分用作对比剂在诊断成像中，特别是在X射线成像中，并涉及含有这种化合物的对比介质。