1-[4-(benzyloxycarbonyl)-1-methyl-2-oxo-3-azabutyl]-1,4,7,10-tetraazacyclododecane | 186095-25-0

• 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: 1-[4-(benzyloxycarbonyl)-1-methyl-2-oxo-3-azabutyl]-1,4,7,10-tetraazacyclododecane
• 英文别名: 1-[4-(benzyloxycarbonyl)-1-methyl-2-oxo-3-azabutyl]-1,4,7,10-tetraazacyclododecan；Benzyl 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetate
• CAS: 186095-25-0
• 化学式: C₂₀H₃₃N₅O₃
• 分子量: 391.514
• InChiKey: KYMCIUJHFWRWGC-UHFFFAOYSA-N

物化性质

• 沸点：
  591.7±50.0 °C(Predicted)
• 密度：
  1.076±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  94.7
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-(2-Bromopropionyl)-glycine benzyl ester 、 轮环藤宁 以 氯仿 为溶剂， 反应 12.0h， 以63%的产率得到1-[4-(benzyloxycarbonyl)-1-methyl-2-oxo-3-azabutyl]-1,4,7,10-tetraazacyclododecane
  参考文献：
  名称：

  VERFAHREN ZUR HERSTELLUNG VON METALLKOMPLEXCARBONSÄUREAMIDEN

  摘要：

  公开号：

  EP0946525B1

文献信息

• Cascade polymer complexes, process for their production and
  申请人：Schering Aktiengesellschaft

  公开号：US05820849A1

  公开（公告）日：1998-10-13

  Cascade polymer complexes that contain a) complexing ligands of general formula I A-X-\x9bY-(Z-<W-K.sub.W >.sub.Z).sub.y !.sub.x }.sub.a (I), in which A stands for a nitrogen-containing cascade nucleus of base multiplicity a, X and Y, independently of one another, stand for a direct bond or a cascade reproduction unit of reproduction multiplicity x or y, Z and W, independently of one another, stand for a cascade reproduction unit of reproduction multiplicity z or w, K stands for the radical of a complexing agent, a stands for numbers 2 to 12, x, y, z and w, independently of one another, stand for numbers 1 to 4, provided that at least two reproduction units are different and that for the product of the multiplicities, 16<a.multidot.x.multidot.y.multidot.z.multidot.w<64 holds true, b) at least 16 ions of an element of atomic numbers 20 to 29, 39, 42, 44 or 57-83, c) optionally cations of inorganic and/or organic bases, amino acids or amino acid amides as well as d) optionally acylated terminal amino groups are valuable compounds for diagnosis and therapy.

  包含以下成分的级联聚合物复合物对诊断和治疗具有重要价值：a) 通式I A-X-\x9bY-(Z-<W-K.sub.W >.sub.Z).sub.y !.sub.x }.sub.a (I)中的络合配体，其中A代表碱基重复度为a的含氮级联核，X和Y分别代表直接键或重复度为x或y的级联复制单元，Z和W独立地代表重复度为z或w的级联复制单元，K代表络合剂的基团，a为2到12的数字，x、y、z和w独立地代表1到4的数字，前提是至少两个复制单元不同，并且对于重复度的乘积，16氨基团。
• Conjugates of macrocyclic metal complexes with biomolecules and their use for the production of agents for NMR diagnosis and radiodiagnosis as well as radiotherapy
  申请人：Schering AG

  公开号：US20030206865A1

  公开（公告）日：2003-11-06

  The invention relates to conjugates that consist of macrocyclic metal complexes with biomolecules and their production. The conjugates are suitable as contrast media in NMR diagnosis and radiodiagnosis as well as as agents for radiotherapy. High relaxivity is achieved by a special liganding of macrocyclic compounds, and a fine-tuning of the relaxivity is made possible.

  该发明涉及由大环金属配合物与生物分子组成的共轭物及其制备。这些共轭物适用于核磁共振诊断和放射诊断中作为对比介质，同时也适用于放射治疗剂。通过对大环化合物进行特殊配位，实现了高松弛度，并且可以实现对松弛度的精细调节。
• Macrocyclic metal complexes and their use for the production of conjugates with biomolecules
  申请人：Schering AG

  公开号：US20030108486A1

  公开（公告）日：2003-06-12

  The invention relates to macrocyclic metal complexes and their production and use for the production of conjugates with biomolecules. The conjugates are suitable as contrast media in NMR diagnosis and radiodiagnosis as well as for radiotherapy. High relaxivity is achieved by a special liganding of macrocyclic compounds, and a fine-tuning of the relaxivity is made possible.

  该发明涉及大环金属配合物及其生产和用于与生物分子结合物的生产。这些结合物适用于核磁共振诊断和放射诊断中作为对比介质，也适用于放射治疗。通过对大环化合物进行特殊配位，实现了高弛豫率，并且可以进行弛豫率的精细调节。
• Cascade polymer complexes, process for their production and pharmaceutical agents containing said complexes
  申请人：Schering AG

  公开号：US20020187101A1

  公开（公告）日：2002-12-12

  Cascade polymer complexes with at least 16 ions of an element of atomic numbers 20 to 29, 39, 42, 44 or 57-83, useful NMR or x-ray lymphography imaging.

  至少含有原子序数在20到29、39、42、44或57-83之间的元素离子16个的级联聚合物复合物，可用于核磁共振或X射线淋巴造影成像。
• Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis
  申请人：Schering AG

  公开号：US20030232012A1

  公开（公告）日：2003-12-18

  The invention relates to new, monomeric, perfluoroalkyl-substituted metal complexes, processes for their production, and their use in diagnosis and therapy. The compounds according to the invention are suitable especially as in vivo contrast media in nuclear spin tomography (MRT). They can preferably be used as blood-pool agents and as lymphographic agents.

  本发明涉及新型的单体，全氟烷基取代的金属配合物，其生产过程以及它们在诊断和治疗中的应用。根据本发明的化合物特别适用于核磁共振断层扫描（MRT）中的体内对比介质。它们可以作为血池剂和淋巴造影剂来使用。