3-(acetylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptane | 51490-16-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(acetylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptane
• 英文别名: N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetamide；7-Acetamino-benzocycloheptan；N-(6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-2-yl)acetamide；N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
• CAS: 51490-16-5
• 化学式: C₁₃H₁₇NO
• 分子量: 203.284
• InChiKey: CJHSVHKWTBUEHH-UHFFFAOYSA-N

物化性质

• 熔点：
  112-114 °C
• 沸点：
  387.4±31.0 °C(Predicted)
• 密度：
  1.086±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-(acetylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptane 在 盐酸 作用下， 生成 6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-amine
  参考文献：
  名称：

  Benzocycloheptenes and heterocyclic analogues as potential drugs. X. Derivatives of 2-amino- and 2-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene

  摘要：

  DOI：

  10.1135/cccc19732989
• 作为产物：
  描述：

  6,7,8,9-四氢-3-硝基-5H-苯并庚烯酮 在 palladium on activated charcoal 盐酸 、 氢气 作用下， 以 1,4-二氧六环 、 乙醇 、 水 、 乙酸乙酯 为溶剂， 20.0 ℃ 、413.7 kPa 条件下， 反应 136.0h， 生成 3-(acetylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptane
  参考文献：
  名称：

  WO2006/104406

  摘要：

  公开号：

文献信息

• Benzo Annulenes as Antiviral Agents
  申请人：Southern Research Institute

  公开号：US20180230084A1

  公开（公告）日：2018-08-16

  The present disclosure is concerned with benzo annulene compounds that are capable of inhibiting a viral infection and methods of treating viral infections such as, for example, chikungunya, Venezuelan equine encephalitis, dengue, influenza, and zika, using these compounds. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.

  本公开涉及能够抑制病毒感染的苯并螺环化合物，以及使用这些化合物治疗病毒感染的方法，例如，基孔肯亚病毒、委内瑞拉马蹄病毒脑炎、登革热、流感和寨卡等。本摘要旨在作为特定领域搜索的扫描工具，不限制本发明。
• Antitumor Agents. VII. Synthesis and Antitumor Activity of Novel Hexacyclic Camptothecin Analogs
  作者：Masamichi Sugimori、Akio Ejima、Satoru Ohsuki、Kouichi Uoto、Ikuo Mitsui、Kensuke Matsumoto、Yasuyoshi Kawato、Megumi Yasuoka、Keiki Sato

  DOI：10.1021/jm00045a007

  日期：1994.9

  pentacyclic derivatives of camptothecin were synthesized and evaluated for in vitro cytotoxic activity against P388, HOC-21, and QG-56 and in vivo antileukemic activity against P388 in mice. Hexacyclic compounds which have an additional 5-, 6-, or 7-membered ring cyclized at positions 7 and 9 of camptothecin were prepared by intramolecular cyclization of pentacyclic camptothecin derivatives or Friedländer

  合成了喜树碱的11种新的六环和三种7,9-二取代的五环衍生物，并评估了其对小鼠中P388，HOC-21和QG-56的体外细胞毒活性以及对P388的体内抗白血病活性。通过在五环喜树碱衍生物的分子内环化或适当的双环氨基酮和三环酮的弗里德兰德缩合反应制得在喜树碱的7和9位上具有5、6或7元环的环的六环化合物。在不考虑附加环的大小或类型的情况下，所有六环化合物在体外测定中均表现出7-乙基-10-羟基喜树碱（SN-38）的相容性或优异活性，六个化合物中的三个显示出超过300％的T / C进行体内分析。
• Tricyclic 1,2,4-Triazine Oxides and Compositions for Therapeutic Use in Cancer Treatments
  申请人：Hay Michael Patrick

  公开号：US20090186886A1

  公开（公告）日：2009-07-23

  The invention relates to novel tricyclic 1,2,4-triazine-1-oxides and novel tricyclic 1,2,4-triazine-1,4-dioxides of formula I and to related analogues, to their preparation, and to their use as hypoxia-selective drugs and radiosensitizers for cancer therapy, both alone or in combination with radiation and/or other anticancer drugs.

  本发明涉及新型三环1,2,4-三嗪-1-氧化物和新型三环1,2,4-三嗪-1,4-二氧化物的公式I以及相关类似物，它们的制备以及它们作为低氧选择性药物和放射增敏剂用于癌症治疗，可以单独使用或与放射线和/或其他抗癌药物联合使用。
• Benzo annulenes as antiviral agents
  申请人：Southern Research Institute

  公开号：US10450263B2

  公开（公告）日：2019-10-22

  The present disclosure is concerned with benzo annulene compounds that are capable of inhibiting a viral infection and methods of treating viral infections such as, for example, chikungunya, Venezuelan equine encephalitis, dengue, influenza, and zika, using these compounds. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.

  本公开涉及能够抑制病毒感染的苯并芘化合物，以及使用这些化合物治疗病毒感染的方法，例如基孔肯雅病毒、委内瑞拉马脑炎、登革热、流感和寨卡病毒。本摘要旨在作为在特定技术领域进行搜索的扫描工具，并非对本发明的限制。
• Tricyclic [1,2,4]Triazine 1,4-Dioxides As Hypoxia Selective Cytotoxins
  作者：Michael P. Hay、Kevin O. Hicks、Karin Pchalek、Ho H. Lee、Adrian Blaser、Frederik B. Pruijn、Robert F. Anderson、Sujata S. Shinde、William R. Wilson、William A. Denny

  DOI：10.1021/jm800967h

  日期：2008.11.13

  A series of novel tricyclic triazine-di-N-oxides (TTOs) related to tirapazamine have been designed and prepared. A wide range of structural arrangements with cycloalkyl, oxygen-, and nitrogen-containing Saturated rings fused to the triazine core, coupled with various side chains linked to either hemisphere, resulted in TTO analogues that displayed hypoxia-selective cytotoxicity in vitro. Optimal rates of hypoxic metabolism and tissue diffusion coefficients were achieved with fused cycloalkyl rings in combination with both the 3-aminoalkyl or 3-alkyl substituents linked to weakly basic soluble amines. The selection was further refined 7 using pharmacokinetic/phamacodynamic model predictions of the in vivo hypoxic potency (AUC(req)) and selectivity (HCD) with 12 TTO analogues predicted to be active in Vivo, Subject to the achievement of adequate plasma pharmacokinetics.