3-phenyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-ene hydrochloride | 915294-51-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: 3-phenyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-ene hydrochloride
• 英文别名: 3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene hydrochloride；3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene;hydrochloride
• CAS: 915294-51-8
• 化学式: C₁₃H₁₆N₂O*ClH
• 分子量: 252.744
• InChiKey: GVPOUPRCCMNUKT-UHFFFAOYSA-N

物化性质

• 熔点：
  265-266 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.36
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  33.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-phenyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-ene hydrochloride 在 碳酸氢钠 、 N,N'-羰基二咪唑 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 98.5h， 生成 2-(4-tert-butyl phenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
  参考文献：
  名称：

  WO2006/122770

  摘要：

  公开号：
• 作为产物：
  描述：

  3-phenyl-8-N-tert-butoxycarbonyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-ene 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 3-phenyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-ene hydrochloride
  参考文献：
  名称：

  Spiroisoxazoline Compounds Having an Activity Potentiating the Activity of an Antibiotic

  摘要：

  本发明涉及一种通式（I）的螺环异氧唑啉化合物：其中m和n为0或1，R1代表，包括但不限于，一个可选择取代的烷基链，特别是取代有氟或环状基团的烷基链，R2选自苯基和可选择取代的苄基、环丙基、环丁基、环戊基、环己基，以及含有至少一种来自S、N和O的原子的5个或6个顶点的杂环。本发明还涉及将该化合物用作药物的用途，特别是在与对细菌和/或分枝杆菌活性的抗生素结合治疗细菌和分枝杆菌感染，该化合物增强了该抗生素的活性。

  公开号：

  US20150344498A1

文献信息

• 一类螺异噁唑啉衍生物、其制备方法及医药用 途
  申请人：中国科学院上海药物研究所

  公开号：CN104945416B

  公开（公告）日：2017-11-17

  本发明属于医药技术领域，主要涉及一类如下通式I所示的螺异噁唑啉衍生物、其制备方法及医药用途。所述螺异噁唑啉衍生物具有抑制蛋白酪氨酸磷酸酶1B（PTP1B）的生物活性，可以作为工具化合物研究蛋白酪氨酸磷酸酶1B（PTP1B）在细胞信号转导过程中的生物学功能关联性，为预防和治疗癌症、代谢与免疫疾病提供新的手段。
• SPIRO COMPOUND AND USE THEREOF
  申请人：Taniguchi Takahiko

  公开号：US20100069351A1

  公开（公告）日：2010-03-18

  The present invention aims to provide a novel SCD inhibitor. The present invention relate to SCD inhibitor comprising A compound represented by the formula (I) wherein R is an optionally substituted cyclic group or an optionally substituted carbamoyl group, provided that R is not an optionally substituted 7-pyrido[2,3-d]pyrimidyl group; ring A is an optionally further substituted pyridazine ring; R 1 , R 2 , R 3 , R 4 , R 11 , R 12 , R 13 and R 14 are each independently a hydrogen atom or a substituent, or R 1 and R 11 in combination, R 2 and R 12 in combination, R 3 and R 13 in combination, or R 4 and R 14 in combination optionally form an oxo group, or R 2 and R 4 in combination optionally form a bond or an alkylene cross-linkage; m and n are each independently an integer of 0 to 2; ring B is an optionally substituted ring, provided that the two atoms constituting ring B, which are adjacent to the spiro carbon atom, are not oxygen atoms at the same time, or a salt thereof, or a prodrug thereof.

  本发明旨在提供一种新型SCD抑制剂。本发明涉及一种包括下式（I）所表示的化合物的SCD抑制剂：其中R是一个可选择取代的环基或可选择取代的氨甲酰基，但R不是一个可选择取代的7-吡啶并[2,3-d]嘧啶基团；环A是一个可选择进一步取代的吡啶并嘧啶环；R1、R2、R3、R4、R11、R12、R13和R14分别独立地是氢原子或取代基，或R1和R11的组合体，R2和R12的组合体，R3和R13的组合体，或R4和R14的组合体可选择形成氧基，或R2和R4的组合体可选择形成键或烷基交联；m和n分别独立地是0到2的整数；环B是一个可选择取代的环，但构成环B的两个与螺碳原子相邻的原子不同时为氧原子，或其盐，或其前药。
• Spiro compounds having stearoyl-CoA desaturase action
  申请人：Taniguchi Takahiko

  公开号：US08575167B2

  公开（公告）日：2013-11-05

  The present invention aims to provide a novel SCD inhibitor. The present invention relate to SCD inhibitor comprising A compound represented by the formula (I) wherein R is an optionally substituted cyclic group or an optionally substituted carbamoyl group, provided that R is not an optionally substituted 7-pyrido[2,3-d]pyrimidyl group; ring A is an optionally further substituted pyridazine ring; R1, R2, R3, R4, R11, R12, R13 and R14 are each independently a hydrogen atom or a substituent, or R1 and R11 in combination, R2 and R12 in combination, R3 and R13 in combination, or R4 and R14 in combination optionally form an oxo group, or R2 and R4 in combination optionally form a bond or an alkylene cross-linkage; m and n are each independently an integer of 0 to 2; ring B is an optionally substituted ring, provided that the two atoms constituting ring B, which are adjacent to the spiro carbon atom, are not oxygen atoms at the same time, or a salt thereof, or a prodrug thereof.

  本发明旨在提供一种新型SCD抑制剂。本发明涉及一种包括式(I)所表示的化合物的SCD抑制剂，其中R是一个可选取的取代环基团或可选取的取代的氨基甲酰基基团，但R不能是一个可选取的取代的7-吡啶并[2,3-d]嘧啶基团；环A是一个可选取的进一步取代的吡啶并咪唑环；R1、R2、R3、R4、R11、R12、R13和R14各自独立地是氢原子或取代基，或者R1和R11组合、R2和R12组合、R3和R13组合、或R4和R14组合可以选择形成一个氧代基，或R2和R4组合可以选择形成一个键或一个烷基交联；m和n各自独立地是0到2的整数；环B是一个可选取的取代环，但构成环B的两个相邻于螺碳原子的原子不同时为氧原子；或其盐或前药。
• Synthesis of Novel 3-aryl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene Derivatives and Their Biological Evaluation Against Protein Tyrosine Phosphatase 1B
  作者：Wen-Long Wang、Xia Chen、Li-Xin Gao、Li Sheng、Jing-Ya Li、Jia Li、Bainian Feng

  DOI：10.1111/cbdd.12587

  日期：2015.11

  A series of novel 3‐aryl‐1‐oxa‐2,8‐diazaspiro[4.5]dec‐2‐ene derivatives were designed, synthesized, and evaluated as a new class of inhibitors against protein tyrosine phosphatase 1B. Among them, compound 6f displayed moderate inhibitory activity with IC50 of 2.87 ± 0.24 μm and can be used as a novel lead compound for the design of inhibitors of protein tyrosine phosphatase 1B.
• Synthesis of functionalized 2-isoxazolines as three-dimensional fragments for fragment-based drug discovery
  作者：Ngoc Chau Tran、Heleen Dhondt、Marion Flipo、Benoit Deprez、Nicolas Willand

  DOI：10.1016/j.tetlet.2015.05.035

  日期：2015.7

  The design of new sp(3) and spiro-enriched fragments has been achieved from 1,3-dipolar cycloaddition between alkenes and chloro-oximes. The selection of reagents was performed to afford a panel of 2-isoxazoline-containing fragments that show desirable three dimensional (3D) characteristics to allow the probing of biologically-relevant chemical space. Principal moments of inertia (PMI) were calculated to evaluate the 3D diversity. The resulting 3D fragments with suitable physicochemical properties, especially a good solubility, will be used to improve the hit rate of our fragment-based screening. (C) 2015 Elsevier Ltd. All rights reserved.