1'-(8-chloro-5-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one | 1226807-80-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 1'-(8-chloro-5-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one
• 英文别名: 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
• CAS: 1226807-80-2
• 化学式: C₂₃H₂₂ClN₅O₂
• 分子量: 435.913
• InChiKey: SZWCYISSTVOYGN-UHFFFAOYSA-N

物化性质

• 沸点：
  685.6±65.0 °C(predicted)
• 密度：
  1.49±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  63.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-bromo-8-chloro-5-methyl-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene 、 螺[异苯并呋喃-1(3H),4’-哌啶]-3-酮 在 四丁基溴化铵 水 、 甲基叔丁基醚 、 Sodium sulfate-III 、 环丁砜 、 Isopropanol heptane 作用下， 以 环丁砜 为溶剂， 120.0~160.0 ℃ 、26.66 kPa 条件下， 反应 20.0h， 以Preparative HPLC with n-heptane/2-propanol (70:30) as eluent gave the title compound (10 mg, 14%) as light yellow solid的产率得到1'-(8-chloro-5-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one
  参考文献：
  名称：

  Spiro-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulenes

  摘要：

  本发明涉及螺环二氢四氮杂苯并蓝花菁，即式I中的螺-5,6-二氢-4H-2,3,5,10b-四氮杂苯[e]蓝花菁，其中R1、R2、R3、X、Y、Z、m和n如本文所述。本发明的化合物作为V1a受体调节剂，在痛经、男性或女性性功能障碍、高血压、慢性心力衰竭、不适当分泌加压素、肝硬化、肾病综合征、焦虑症、抑郁症、强迫症、自闭症谱系障碍、精神分裂症和攻击性行为等疾病的周围和中枢治疗中有用。

  公开号：

  US08664216B2

文献信息

• SPIRO-5,6-DIHYDRO-4H-2,3,5,10B-TETRAAZA-BENZO[E]AZULENES
  申请人：Bissantz Caterina

  公开号：US20100120751A1

  公开（公告）日：2010-05-13

  The present invention is concerned with spiro-dihydrotetraazabenzoazulenes, i.e. spiro-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulenes of formula I wherein R 1 , R 2 , R 3 , X, Y, Z, m and n are as described herein. The compounds according to the invention act as V1a receptor modulators and are useful as therapeutics acting peripherally and centrally in the conditions of dysmenorrhea, male or female sexual dysfunction, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, anxiety, depressive disorders, obsessive compulsive disorder, autistic spectrum disorders, schizophrenia, and aggressive behavior.

  本发明涉及螺环二氢四氮杂苯并吖唑烯，即式I的螺-5,6-二氢-4H-2,3,5,10b-四氮杂苯并[ e ]吖唑烯，其中R1、R2、R3、X、Y、Z、m和n如本文所述。根据本发明的化合物作为V1a受体调节剂，并且在痛经、男性或女性性功能障碍、高血压、慢性心力衰竭、抗利尿素分泌异常、肝硬化、肾病综合征、焦虑、抑郁症、强迫性障碍、自闭症谱系障碍、精神分裂症和攻击性行为等病症中作用于外周和中枢方面，具有治疗用途。
• US8664216B2
  申请人：——

  公开号：US8664216B2

  公开（公告）日：2014-03-04
• [EN] SPIRO-5,6-DIHYDRO-4H-2,3,5,10B-TETRAAZA-BENZO[E]AZULENES<br/>[FR] SPIRO-5,6-DIHYDRO-4H-2,3,5,10B-TÉTRAZA-BENZO[E]AZULÈNES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010054961A1

  公开（公告）日：2010-05-20

  The present invention is concerned with spiro-dihydrotetraazabenzoazulene derivatives, i.e. spiro-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene derivatives of formula (I), wherein R1, R2, R3, X, Y, Z, m and n are as described herein. The compounds according to the invention act as Via receptor modulators and are useful as therapeutics acting peripherally and centrally in the conditions of dysmenorrhea, male or female sexual dysfunction, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, anxiety, depressive disorders, obsessive compulsive disorder, autistic spectrum disorders, schizophrenia, and aggressive behavior.
• Spiro-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulenes
  申请人：Bissantz Caterina

  公开号：US08664216B2

  公开（公告）日：2014-03-04

  The present invention is concerned with spiro-dihydrotetraazabenzoazulenes, i.e. spiro-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulenes of formula I wherein R1, R2, R3, X, Y, Z, m and n are as described herein. The compounds according to the invention act as V1a receptor modulators and are useful as therapeutics acting peripherally and centrally in the conditions of dysmenorrhea, male or female sexual dysfunction, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, anxiety, depressive disorders, obsessive compulsive disorder, autistic spectrum disorders, schizophrenia, and aggressive behavior.

  本发明涉及螺环二氢四氮杂苯并蓝花菁，即式I中的螺-5,6-二氢-4H-2,3,5,10b-四氮杂苯[e]蓝花菁，其中R1、R2、R3、X、Y、Z、m和n如本文所述。本发明的化合物作为V1a受体调节剂，在痛经、男性或女性性功能障碍、高血压、慢性心力衰竭、不适当分泌加压素、肝硬化、肾病综合征、焦虑症、抑郁症、强迫症、自闭症谱系障碍、精神分裂症和攻击性行为等疾病的周围和中枢治疗中有用。