4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-2-(4-benzyloxy-3-ethyl-5-methyl-phenyl)-1-carboxy-ethyl ester | 910575-52-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-2-(4-benzyloxy-3-ethyl-5-methyl-phenyl)-1-carboxy-ethyl ester
• 英文别名: (R)-2-(4-benzyloxy-3-ethyl-5-methyl-phenyl)-1-carboxy-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate；(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid
• CAS: 910575-52-9
• 化学式: C₃₄H₃₉N₃O₆
• 分子量: 585.7
• InChiKey: QZHVTRKOBJUPDL-SSEXGKCCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-2-(4-benzyloxy-3-ethyl-5-methyl-phenyl)-1-carboxy-ethyl ester 在 palladium 10% on activated carbon 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、300.01 kPa 条件下， 以93%的产率得到4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-1-carboxy-2-(3-ethyl-4-hydroxy-5-methyl-phenyl)-ethyl ester
  参考文献：
  名称：

  Selected Cgrp-Antagonists, Processes for Preparing Them and Their Use as Pharmaceutical Compositions

  摘要：

  该发明涉及一般式(I)的CGRP拮抗剂，其中R1、R2、R3、R4和R5如权利要求书中所定义，以及其互变异构体、同分异构体、对映体、水合物、混合物、盐及盐水合物，特别是10种盐，这些盐在生理上与酸或无机或有机碱相容，以及一般式(I)的化合物，其中一个或多个氢原子被氘代替。还披露了含有这些化合物的药物、其用途以及生产方法。

  公开号：

  US20080280887A1
• 作为产物：
  描述：

  3-(4-piperidinyl)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one 在 lithium hydroxide 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-2-(4-benzyloxy-3-ethyl-5-methyl-phenyl)-1-carboxy-ethyl ester
  参考文献：
  名称：

  WO2006/100009

  摘要：

  公开号：

文献信息

• Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions
  申请人：Mueller Georg Stephan

  公开号：US20070072847A1

  公开（公告）日：2007-03-29

  The present invention relates to the CGRP-antagonists of general formula I wherein R 1 , R 2 , R 3 and R 4 are defined as in claim 1, the tautomers, the isomers, the diastereomers, the enantiomers, the hydrates thereof, the mixtures thereof and the salts thereof and the hydrates of the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, as well as those compounds of general formula I wherein one or more hydrogen atoms are replaced by deuterium, pharmaceutical compositions containing these compounds, their use and processes for preparing them.

  本发明涉及一般式I的CGRP拮抗剂，其中R1、R2、R3和R4如权利要求1中所定义，其互变异构体、同分异构体、对映异构体、旋光异构体、水合物、其混合物及其盐以及其盐的水合物，特别是其与无机或有机酸或碱形成的生理上可接受的盐，以及一般式I中一个或多个氢原子被氘取代的化合物，含有这些化合物的药物组合物，它们的用途和制备它们的方法。
• New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions
  申请人：Mueller Georg Stephan

  公开号：US20060252931A1

  公开（公告）日：2006-11-09

  The present invention relates to the CGRP-antagonists of general formula I wherein R 1 , R 2 , R 3 , R 4 and X are defined as in claim 1 , the tautomers, the isomers, the diastereomers, the enantiomers, the hydrates, mixtures and salts thereof and the hydrates of the salts, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, as well as those compounds of general formula I in which one or more hydrogen atoms are replaced by deuterium, pharmaceutical compositions containing these compounds, the use thereof and processes for the preparation thereof.

  本发明涉及一般式I的CGRP拮抗剂，其中R1、R2、R3、R4和X如权利要求1中所定义，其互变异构体、异构体、对映异构体、立体异构体、水合物、混合物和盐以及该盐的水合物，特别是与无机或有机酸或碱的生理可接受盐，以及其中一个或多个氢原子被氘取代的一般式I化合物，含有这些化合物的药物组合物，其使用和制备过程。
• SELECTED CGRP-ANTAGONISTS, PROCESSES FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS
  申请人：MUELLER Stephan Georg

  公开号：US20090253680A1

  公开（公告）日：2009-10-08

  The present invention relates to the CGRP-antagonists of general formula I wherein R 1 , R 2 , R 3 and R 4 are defined as in claim 1 , the tautomers, the isomers, the diastereomers, the enantiomers, the hydrates thereof, the mixtures thereof and the salts thereof and the hydrates of the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, as well as those compounds of general formula I wherein one or more hydrogen atoms are replaced by deuterium, pharmaceutical compositions containing these compounds, their use and processes for preparing them.

  本发明涉及一般式I的CGRP拮抗剂，其中R1、R2、R3和R4如权利要求1所定义，其互变异构体、异构体、对映异构体、立体异构体、水合物、混合物及其盐和其盐的水合物，特别是与无机或有机酸或碱的生理可接受盐，以及其中一个或多个氢原子被氘取代的一般式I化合物，包含这些化合物的制药组合物，它们的用途和制备它们的过程。
• CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions
  申请人：Boehringer Ingelheim International GmbH

  公开号：US07528129B2

  公开（公告）日：2009-05-05

  The present invention relates to the CGRP-antagonists of general formula I wherein R1, R2, R3, R4 and X are defined as in claim 1, the tautomers, the isomers, the diastereomers, the enantiomers, the hydrates, mixtures and salts thereof and the hydrates of the salts, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, as well as those compounds of general formula I in which one or more hydrogen atoms are replaced by deuterium, pharmaceutical compositions containing these compounds, the use thereof and processes for the preparation thereof.

  本发明涉及一般式I的CGRP拮抗剂，其中R1，R2，R3，R4和X如权利要求1所定义，其互变异构体，异构体，对映异构体，对映体，水合物，混合物和盐以及盐的水合物，特别是与无机或有机酸或碱的生理上可接受的盐，以及其中一种或多种氢原子被氘代替的一般式I的化合物，包括这些化合物的制药组合物，其使用和制备过程。
• Selected CGRP-antagonists, processes for preparing them and their use as pharmaceutical compositions
  申请人：Boehringer Ingelheim International GmbH

  公开号：US07897603B2

  公开（公告）日：2011-03-01

  The present invention relates to the CGRP-antagonists of general formula I wherein R1, R2, R3 and R4 are defined as in claim 1, the tautomers, the isomers, the diastereomers, the enantiomers, the hydrates thereof, the mixtures thereof and the salts thereof and the hydrates of the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, as well as those compounds of general formula I wherein one or more hydrogen atoms are replaced by deuterium, pharmaceutical compositions containing these compounds, their use and processes for preparing them.

  本发明涉及一般式I的CGRP拮抗剂，其中R1、R2、R3和R4如权利要求1所定义，其互变异构体，异构体，对映异构体，对映体，其水合物，其混合物及其盐和其盐的水合物，特别是其与无机或有机酸或碱的生理上可接受的盐，以及那些一般式I的化合物，其中一个或多个氢原子被氘所取代，包含这些化合物的药物组合物，它们的用途和制备它们的过程。