4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-1-(4-hydroxy-3,5-dimethyl-phenyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl ester | 866086-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidine-1-carboxylic acid (R)-1-(4-hydroxy-3,5-dimethyl-phenyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl ester
• 英文别名: 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylic acid (R)-1-(4-hydroxy-3,5-dimethyl-benzyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl ester；2-oxoethyl (1R)-4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-1-[(3,5-dimethyl-4-hydroxy)phenyl]methyl-2-[4-(4-morpholinyl)-1-piperidinyl]-1-piperidinecarboxylate；4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl 1-piperidinecarboxylate；(R)-1-(4-hydroxy-3,5-dimethyl-benzyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate；4-(2-Oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepine-3-yl)piperidine-1-carboxylic acid (R)-alpha-((4-morpholinopiperidino)carbonyl)-3,5-dimethyl-4-hydroxyphenethyl ester；[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• CAS: 866086-05-7
• 化学式: C₃₅H₄₇N₅O₆
• 分子量: 633.788
• InChiKey: HTLWMOKBJQKDIJ-WJOKGBTCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  46
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  7

制备方法与用途

CGRP拮抗剂2是一种针对CGRP受体的拮抗剂，可用于缓解疼痛。

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)-1-(4-hydroxy-3,5-dimethyl-phenyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl ester 在 氢溴酸 作用下， 以 乙醇 、 溶剂黄146 、 丙酮 、 乙酸丁酯 为溶剂， 反应 17.33h， 以92%的产率得到4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl 1-piperidinecarboxylate hydrobromide
  参考文献：
  名称：

  Crystalline Compounds

  摘要：

  本发明涉及一种新的晶体化合物A，其一般化学式为I，其中A1、A2、A3、X、Y1、Y2和Y3如权利要求书中所定义，并以其与酸形成的生理上可接受的盐的形式存在，所述酸选自包括盐酸、溴酸、硫酸、磷酸、苯磺酸、对甲苯磺酸、马来酸、琥珀酸、富马酸、D-（-）-酒石酸、L-（+）-酒石酸、萘-2-磺酸和萘-1,5-二磺酸的B组中，并包括其多形态、相应的溶剂合物和水合物。

  公开号：

  US20080086003A1
• 作为产物：
  描述：

  2-oxoethyl (1R)-4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-1-[[3,5-dimethyl-4-(phenylmethoxy)phenyl]methyl]-2-[4-(4-morpholinyl)-1-piperidinyl]-1-piperidinecarboxylate 在 palladium 10% on activated carbon 氢气 作用下， 以 甲醇 为溶剂， 以98.8%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-(4-hydroxy-3,5-dimethyl-phenyl)-2-(4-morpholin-4-yl-piperidin-1-yl)-2-oxo-ethyl ester
  参考文献：
  名称：

  Production Method

  摘要：

  本发明涉及一种制备一般公式I化合物的方法，其中R1和R2的定义如权利要求1所述，其药用可接受的盐和溶剂合物，可以从一般公式II化合物开始制备，其中R1的定义如权利要求1所述。

  公开号：

  US20080045705A1

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。
• NOVEL PREPARATION PROCESS
  申请人：Schnaubelt Juergen

  公开号：US20110087021A1

  公开（公告）日：2011-04-14

  A process for preparing compounds of the formula (I) in which R 1 and R 2 are as defined in the description.

  一种制备化合物（I）的方法，其中R1和R2如描述中所定义。
• Selected CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions
  申请人：Mueller Georg Stephan

  公开号：US20060252750A1

  公开（公告）日：2006-11-09

  The present invention relates to the CGRP antagonists of general formula wherein A, X, D, E, G, M, Q and R 1 to R 3 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, particularly the physiologically acceptable salts thereof with inorganic or organic acids, pharmaceutical compositions containing these compounds, the use thereof and processes for the preparation thereof.

  本发明涉及一般式为的CGRP拮抗剂，其中A、X、D、E、G、M、Q和R1至R3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、混合物及其盐和盐的水合物，特别是与无机或有机酸形成的生理上可接受的盐及其盐的水合物，以及含有这些化合物的药物组合物，其用途和制备过程。
• 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。
• PRODUCTION METHOD
  申请人：HUCHLER Guenther

  公开号：US20110295000A1

  公开（公告）日：2011-12-01

  The present invention relates to a process for preparing compounds of general formula I wherein R 1 and R 2 are defined as in claim 1, the pharmaceutically acceptable salts and the solvates thereof, which may be prepared starting from compounds of general formula II wherein R 1 is defined as in claim 1.

  本发明涉及一种制备通式I化合物的方法，其中R1和R2的定义如权利要求1所述，所述化合物的药学上可接受的盐和溶剂化物，可以从通式II化合物开始制备，其中R1的定义如权利要求1所述。