(9aS)-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepin-2(3H)-one | 929047-08-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 英文名称: (9aS)-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepin-2(3H)-one
• 英文别名: (9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]diazepin-2-one
• CAS: 929047-08-5
• 化学式: C₈H₁₄N₂O
• 分子量: 154.212
• InChiKey: QXKAIPFKHPAPLY-ZETCQYMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (9aS)-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepin-2(3H)-one 在 硼烷四氢呋喃络合物 、 盐酸 、 水 、 氨 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 4.5h， 以83%的产率得到(9aS)-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine
  参考文献：
  名称：

  WO2007/28654

  摘要：

  公开号：
• 作为产物：
  描述：

  methyl 2-[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]acetate 以 乙腈 为溶剂， 反应 2.0h， 生成 (9aS)-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepin-2(3H)-one
  参考文献：
  名称：

  WO2007/28654

  摘要：

  公开号：

文献信息

• Pyridine Derivatives and Their Use in the Treatment of Psychotic Disorders
  申请人：Alvaro Giuseppe

  公开号：US20080269208A1

  公开（公告）日：2008-10-30

  There are provided according to the invention novel compounds of formula (I) or a pharmaceutically acceptable salt or solvate thereof: wherein all variables are defined herein. Also provided are pharmaceutical compositions containing the same and methods for their use in therapy.

  根据本发明提供了一种新的化合物，其化学式为(I)或其药学上可接受的盐或溶剂：其中所有变量均在此定义。还提供了包含该化合物的制药组合物以及在治疗中使用它们的方法。
• Pyridine Derivatives And Their Use In The Treatment Of Psychotic Disorders
  申请人：Alvaro Giuseppe

  公开号：US20110190276A1

  公开（公告）日：2011-08-04

  A method of treatment of anxiety disorders which comprises administering to a host in need thereof an effective amount of a compound of formula (I):

  一种治疗焦虑症的方法，包括向需要治疗的宿主施用公式（I）化合物的有效量。
• Pyridine Derivatives and Their Use in The Treatment of Psychotic Disorders
  申请人：Alvaro Giuseppe

  公开号：US20100152175A1

  公开（公告）日：2010-06-17

  There are provided according to the invention novel compounds of formula (I) or a pharmaceutically acceptable salt thereof: wherein: X represents a nitrogen atom; Y represents —C(H 2 )—, (—C(H 2 )—) 2 , —S(O 2 )— or —C(═O)—; Z represents —C(H 2 )—, —S(O 2 )—, —N(R z )—, or an oxygen or sulphur atom; A represents hydrogen or —CH 2 OH; R z represents hydrogen, C 1-6 alkyl, C 1-6 alkoxy, —COR 7 or —SO 2 R 7 ; R 1 represents halogen, C 1-6 alkyl, C 1-6 alkoxy, ═O, haloC 1-6 alkyl, haloC 1-6 alkoxy, hydroxyl or —CH 2 OH; m represents an integer from 0 to 3; R 2 represents halogen, ═O, C 1-6 alkyl (optionally substituted by one or more hydroxyl groups), —COOR 7 , —CONR 7 R 8 , C 1-6 alkoxy, haloC 1-6 alkyl, haloC 1-6 alkoxy or C 1-6 alkylOC 1-6 alkyl; n represents an integer from 0 to 3; p and q independently represent an integer from 0 to 2; R 3 represents an -aryl, -heteroaryl, -heterocyclyl, -aryl-aryl, -aryl-heteroaryl, -aryl-heterocyclyl, -heteroaryl-aryl, -heteroaryl-heteroaryl, -heteroaryl-heterocyclyl, -heterocyclyl-aryl, -heterocyclyl-heteroaryl or -heterocyclyl-heterocyclyl group, all of which may be optionally substituted by one or more (e.g. 1, 2 or 3) halogen, C 1-6 alkyl (optionally substituted by one or more hydroxyl groups), C 3-8 cycloalkyl, C 1-6 alkoxy, hydroxyl, haloC 1-6 alkyl, haloC 1-6 alkoxy, cyano, —S—C 1-6 alkyl, —SO—C 1-6 alkyl, —SO 2 —C 1-6 alkyl, —COR 7 , —CONR 7 R 8 , —NR 7 R 8 , —NR 7 COC 1-6 alkyl, —NR 7 SO 2 —C 1-6 alkyl, C 1-6 alkyl-NR 7 R 8 , —OCONR 7 R 8 , —NR 7 CO 2 R 8 or —SO 2 NR 7 R 8 groups; R 4 and R 5 independently represent C 1-6 alkyl, or R 4 and R 5 together with the carbon atom to which they are attached may together form a C 3-8 cycloalkyl group; R 6 represents halogen, C 1-6 alkyl, C 3-8 cycloalkyl, C 1-6 alkoxy, haloC 1-6 alkyl or haloC 1-6 alkoxy; s represents an integer from 0 to 4; R 7 and R 8 independently represent hydrogen, C 1-6 alkyl or C 3-8 cycloalkyl; or solvates thereof.

  根据本发明提供了式(I)的新化合物或其药学上可接受的盐： 其中， X代表氮原子； Y代表—C(H2)—、(—C(H2)—)2、—S(O2)—或—C(═O)—； Z代表—C(H2)—、—S(O2)—、—N(Rz)—或氧或硫原子； A代表氢或—CH2OH； Rz代表氢、C1-6烷基、C1-6烷氧基、—COR7或—SO2R7； R1代表卤素、C1-6烷基、C1-6烷氧基、═O、haloC1-6烷基、haloC1-6烷氧基、羟基或—CH2OH； m表示从0到3的整数； R2代表卤素、═O、C1-6烷基（可选地被一个或多个羟基取代）、—COOR7、—CONR7R8、C1-6烷氧基、haloC1-6烷基、haloC1-6烷氧基或C1-6烷氧基C1-6烷基； n表示从0到3的整数； p和q独立地表示从0到2的整数； R3代表-芳基、-杂环芳基、-杂环环基、-芳基-芳基、-芳基-杂环芳基、-芳基-杂环环基、-杂环芳基-芳基、-杂环芳基-杂环芳基、-杂环芳基-杂环环基、-杂环环基-芳基、-杂环环基-杂环芳基或-杂环环基-杂环环基基团，所有这些基团都可以选择性地被一个或多个（例如1、2或3个）卤素、C1-6烷基（可选地被一个或多个羟基取代）、C3-8环烷基、C1-6烷氧基、羟基、haloC1-6烷基、haloC1-6烷氧基、氰基、—S—C1-6烷基、—SO—C1-6烷基、—SO2—C1-6烷基、—COR7、—CONR7R8、—NR7R8、—NR7COC1-6烷基、—NR7SO2—C1-6烷基、C1-6烷基-NR7R8、—OCONR7R8、—NR7CO2R8或—SO2NR7R8基团取代； R4和R5独立地代表C1-6烷基，或者R4和R5与它们所连接的碳原子一起可以形成C3-8环烷基； R6代表卤素、C1-6烷基、C3-8环烷基、C1-6烷氧基、haloC1-6烷基或haloC1-6烷氧基； s表示从0到4的整数； R7和R8独立地代表氢、C1-6烷基或C3-8环烷基； 或其溶剂化合物。
• Pyridine derivatives and their use in the treatment of psychotic disorders
  申请人：GlaxoSmithKline LLC

  公开号：EP2336136A1

  公开（公告）日：2011-06-22

  There are provided according to the invention novel compounds of formula (I) or a pharmaceutically acceptable salt thereof: wherein: X represents a nitrogen atom; Y represents -C(H2)-, (-C(H2)-)2, -S(O2)- or -C(=O)-; Z represents -C(H2)-, -S(O2)-, -N(Rz)-, or an oxygen or sulphur atom; A represents hydrogen or -CH2OH; Rz represents hydrogen, C1-6 alkyl, C1-6 alkoxy, -COR7 or-SO2R7; R1 represents halogen, C1-6 alkyl, C1-6 alkoxy, =O, haloC1-6 alkyl, haloC1-6 alkoxy, hydroxyl or -CH2OH; m represents an integer from 0 to 3; R2 represents halogen, =O, C1-6 alkyl (optionally substituted by one or more hydroxyl groups), -COOR 7, -CONR7R8, C1-6 alkoxy, haloC1-6 alkyl, haloC1-6 alkoxy or C1-6alkylOC1-6alkyl; n represents an integer from 0 to 3; p and q independently represent an integer from 0 to 2; R3 represents an -aryl, -heteroaryl, -heterocyclyl, -aryl-aryl, -aryl-heteroaryl, -aryl-heterocyclyl, -heteroaryl-aryl, -heteroaryl-heteroaryl, -heteroaryl-heterocyclyl, -heterocyclyl-aryl, -heterocyclyl-heteroaryl or-heterocyclyl-heterocyclyl group, all of which may be optionally substituted by one or more (e.g. 1, 2 or 3) halogen, C1-6 alkyl (optionally substituted by one or more hydroxyl groups), C3-8 cycloalkyl, C1-6 alkoxy, hydroxyl, haloC1-6 alkyl, haloC1-6 alkoxy, cyano, -S-C1-6 alkyl, -SO-C1-6 alkyl, -SO2-C1-6 alkyl, -COR7, - CONR7R8, -NR7R8, -NR7COC1-6 alkyl, -NR7SO2C1-6 alkyl, C1-6 alkyl-NR7R8, -OCONR7R8, - NR7CO2R8 or -SO2NR7R8 groups; R4 and R5 independently represent C1-6 alkyl, or R4 and R5 together with the carbon atom to which they are attached may together form a C3-8 cycloalkyl group; R6 represents halogen, C1-6 alkyl, C3-8 cycloalkyl, C1-6 alkoxy, halOC1-6 alkyl or halOC1-6 alkoxy; s represents an integer from 0 to 4; R7 and R3 independently represent hydrogen, C1-6 alkyl or C3-8 cycloalkyl; or solvates thereof.

  根据本发明提供了新型的式 (I) 化合物或其药学上可接受的盐： 其中 X代表氮原子； Y代表-C(H2)-、(-C(H2)-)2、-S(O2)-或-C(＝O)-； Z 代表-C(H2)-、-S(O2)-、-N(Rz)-或氧原子或硫原子； A 代表氢或-CH2OH Rz 代表氢、C1-6 烷基、C1-6 烷氧基、-COR7 或-SO2R7； R1 代表卤素、C1-6 烷基、C1-6 烷氧基、=O、卤代 C1-6 烷基、卤代 C1-6 烷氧基、羟基或 -CH2OH； m 代表 0 至 3 的整数； R2 代表卤素、=O、C1-6 烷基（任选被一个或多个羟基取代）、-COOR 7、-CONR7R8、C1-6 烷氧基、卤代 C1-6 烷基、卤代 C1-6 烷氧基或 C1-6 烷基OC1-6 烷基； n 代表 0 至 3 的整数； p 和 q 分别代表 0 至 2 的整数； R3代表-芳基、-杂芳基、-杂环基、-芳基-芳基、-芳基-杂芳基、-芳基-杂环基、-杂芳基-芳基、-杂芳基-杂芳基、g.-S-C1-6烷基、-SO-C1-6烷基、-SO2-C1-6烷基、-COR7、-CONR7R8、-NR7R8、-NR7COC1-6烷基、-NR7SO2C1-6烷基、C1-6烷基-NR7R8、-OCONR7R8、-NR7CO2R8 或-SO2NR7R8 基团； R4 和 R5 独立地代表 C1-6 烷基，或 R4 和 R5 与它们所连接的碳原子可共同形成 C3-8 环烷基； R6 代表卤素、C1-6 烷基、C3-8 环烷基、C1-6 烷氧基、halOC1-6 烷基或 halOC1-6 烷氧基； s 代表 0 至 4 的整数； R7 和 R3 各自代表氢、C1-6 烷基或 C3-8 环烷基； 或其溶剂。
• PYRIDINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PSYCHOTIC DISORDERS
  申请人：SmithKline Beecham Corporation

  公开号：EP1928886A1

  公开（公告）日：2008-06-11