2-[2-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2-oxo-ethyl]-6-dimethylamino-3-imino-2,3-dihydro-1H-isoindole-5-carboxylic acid methylamide hydrobromide | 474623-31-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[2-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2-oxo-ethyl]-6-dimethylamino-3-imino-2,3-dihydro-1H-isoindole-5-carboxylic acid methylamide hydrobromide
• 英文别名: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
• CAS: 474623-31-9
• 化学式: BrH*C₂₈H₃₈N₄O₃
• 分子量: 559.547
• InChiKey: MIZLWFZKSRGQRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  96.7
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-溴-3’,5’-二-叔丁-4’-羟基苯乙酮 、 N5-methyl-6-(dimethylamino)-3-imino-5-isoindolinecarboxamide 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 14.0h， 以31%的产率得到2-[2-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2-oxo-ethyl]-6-dimethylamino-3-imino-2,3-dihydro-1H-isoindole-5-carboxylic acid methylamide hydrobromide
  参考文献：
  名称：

  2-IMINOPYRROLIDINE DERIVATES

  摘要：

  公开号：

  EP1391451B1

文献信息

• 2-Iminopyrrolidine derivatives
  申请人：Suzuki Shuichi

  公开号：US20050245592A1

  公开（公告）日：2005-11-03

  A 2-iminopyrrolidine derivative represented by the formula: wherein ring B represents a benzene ring, pyridine ring, etc.; R 101 -R 103 represent hydrogen, halogen, C 1-6 alkyl, etc.; R 5 represents hydrogen, C 1-6 alkyl, C 1-6 alkoxy-C 1-6 alkyl, etc.; R 6 represents hydrogen, C 1-6 alkyl, C 1-6 alkyloxycarbonyl, etc.; Y 1 represents a single bond, —CH 2 —, etc.; Y 2 represents a single bond, —CO—, etc.; and Ar represents hydrogen, a group represented by the formula: [wherein R 10 -R 14 represent hydrogen, C 1-6 alkyl, hydroxyl, C 1-6 alkoxy, etc.; and R 11 and R 12 or R 12 and R 13 may bond together to form a 5- to 8-membered heterocyclic ring], etc.}, or a salt thereof.

  一种2-伊米诺吡咯烷衍生物，其化学式为：其中环B代表苯环、吡啶环等；R101-R103代表氢、卤素、C1-6烷基等；R5代表氢、C1-6烷基、C1-6烷氧基-C1-6烷基等；R6代表氢、C1-6烷基、C1-6烷氧羰基等；Y1代表单键，-CH2-等；Y2代表单键，-CO-等；Ar代表氢，一个由以下式子表示的基团：[其中R10-R14代表氢、C1-6烷基、羟基、C1-6烷氧基等；R11和R12或R12和R13可以结合形成5-至8-成员的杂环]，等，或其盐。
• Process for preparing 2-iminopyrrolidine derivatives
  申请人：Eisai Co., Ltd.

  公开号：EP1614680A2

  公开（公告）日：2006-01-11

  The present invention relates to a process for preparing a compound of the formula which comprises reacting a compound represented by the formula: with a compound represented by the formula:     wherein X1 represents nitrogen or CR1, X2 represents nitrogen or CR2, X3 represents nitrogen or CR3, X4 represents nitrogen or CR4; R1 and R4 are the same or different and each represents hydrogen, halogeno, optionally substituted alkyl or optionally substituted alkoxy, R2 and R3 are the same or different and each represents hydrogen, halogeno, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkoxy, optionally substituted amino, optionally substituted carboxyl, optionally substituted aminocarbonyl, optionally substituted aminosulfonyl, optionally substituted sulfonylamino or optionally substituted alkanoylamino; R5 represents hydrogen or optionally substituted alkyl; X represents chlorine or bromine; Ar represents (1) hydrogen, (2) a group represented by the formula:     wherein the meaning of R10, R11, R12, R13 and R14 is as defined in the specification. Moreover, the invention pertains to a process for preparing a compound of formula which comprises reacting a compound of the formula with a compound     wherein the substituent meanings are as defined above.

  本发明涉及一种制备式化合物的工艺 该工艺包括使以下式子所代表的化合物发生反应 与由式 其中X1代表氮或CR1，X2代表氮或CR2，X3代表氮或CR3，X4代表氮或CR4；R1和R4相同或不同，各自代表氢、卤素、任选取代的烷基或任选取代的烷氧基，R2和R3相同或不同，各自代表氢、卤素、任选取代的烷基、任选取代的烯基、任选取代的烷氧基、任选取代的氨基、任选取代的羧基、任选取代的氨基羰基、任选取代的氨基磺酰基、任选取代的磺酰氨基或任选取代的烷酰氨基；R5 代表氢或任选取代的烷基； X 代表氯或溴 其中 R10、R11、R12、R13 和 R14 的含义如说明书中所定义。此外，本发明还涉及一种制备式化合物的工艺。 该工艺包括使式 与化合物 其中取代基的含义如上文所定义。
• METHODS AND COMPOSITIONS FOR TREATING CARDIAC DYSFUNCTIONS
  申请人：Mackman Nigel

  公开号：US20090022729A1

  公开（公告）日：2009-01-22

  The present invention provides methods and pharmaceutical compositions for treating or preventing cardiac dysfunctions (e.g., cardiac hypertrophy, cardiac remodeling, or heart failure) in subjects who have or are likely to develop cardiomyopathies. Some of the methods are directed to therapeutic or prophylactic treatment of cardiac dysfunctions in subjects having undergone myocardial injuries such as cardiac ischemia/reperfusion or myocardial infarction. Typically, these methods comprising administering to the subjects a therapeutic composition comprising a compound which can specifically inhibit PAR1 mediated signaling or down-regulate the cellular level of PAR1.
• US7244730B2
  申请人：——

  公开号：US7244730B2

  公开（公告）日：2007-07-17
• 2-IMINOPYRROLIDINE DERIVATES
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1391451B1

  公开（公告）日：2011-11-23