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-benzyl)-2-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl ester | 866086-06-8

• 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-benzyl)-2-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-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-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl ester；(R)-1-(4-hydroxy-3,5-dimethyl-benzyl)-2-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate；(R)-1-(4-hydroxy-3,5-dimethyl-benzyl)-2-oxo-2-[4-(tetrahydropyran-4-yl)-piperazin-1-yl]-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate；[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• CAS: 866086-06-8
• 化学式: C₃₅H₄₇N₅O₆
• 分子量: 633.788
• InChiKey: UQLBAHOLZZPYPV-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

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-benzyl)-2-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl ester 在 间氯过氧苯甲酸 作用下， 以 氯仿 为溶剂， 反应 2.0h， 以69%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-benzyl)-2-oxo-2-[4-oxy-4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl ester
  参考文献：
  名称：

  WO2006/100009

  摘要：

  公开号：
• 作为产物：
  描述：

  1-(四氢-2H-吡喃-4-基)哌嗪 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 以39%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-benzyl)-2-oxo-2-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-ethyl ester
  参考文献：
  名称：

  WO2006/100009

  摘要：

  公开号：

文献信息

• Crystalline Compounds
  申请人：RIES Uwe

  公开号：US20080086003A1

  公开（公告）日：2008-04-10

  The present invention relates to the new crystalline compounds A of general formula I wherein A 1 , A 2 , A 3 , X, Y 1 , Y 2 and Y 3 are defined as in claim 1 , and which are present in the form of their physiologically acceptable salts with acids, the acids being selected from the group B comprising hydrochloric acid, hydrobromic acid, sulphuric acid, phosphoric acid, benzenesulphonic acid, p-toluenesulphonic acid, maleic acid, succinic acid, fumaric acid, D-(−)-tartaric acid, L-(+)-tartaric acid, naphthalene-2-sulphonic acid and naphthalene-1,5-disulphonic acid, and the polymorphs, the corresponding solvates and hydrates thereof.

  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。
• 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, 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。
• 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, PROCESS FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS
  申请人：MUELLER Stephan Georg

  公开号：US20100234361A1

  公开（公告）日：2010-09-16

  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中所定义，其互变异构体，异构体，对映异构体，对映体，水合物，其混合物和其盐以及盐的水合物，特别是其与无机或有机酸的生理上可接受的盐，含有这些化合物的制药组合物，其用途以及其制备方法。