3-乙基-1,2,3-噁噻唑烷 2,2-二氧化物 | 153631-34-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 中文名称: 3-乙基-1,2,3-噁噻唑烷 2,2-二氧化物
• 中文别名: 3-乙基-1,2,3-噁噻唑烷2,2-二氧化物；1,2,3-恶唑烷,3-乙基-,2,2-二氧化物
• 英文名称: 3-ethyl-1,2,3-oxathiazolidine 2,2-dioxide
• 英文别名: 3-Ethyl-1,2,3-oxathiazolidine 2,2-dioxide；3-ethyloxathiazolidine 2,2-dioxide
• CAS: 153631-34-6
• 化学式: C₄H₉NO₃S
• 分子量: 151.186
• InChiKey: LVSWOPFLCVFGDQ-UHFFFAOYSA-N

物化性质

• 沸点：
  215.7±23.0 °C(Predicted)
• 密度：
  1.314±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090

反应信息

• 作为反应物：
  描述：

  3-乙基-1,2,3-噁噻唑烷 2,2-二氧化物 、 2-甲基-6-(1H-吡唑-3-基)吡啶 在 sodium hydroxide 、 硫酸 、 盐酸 作用下， 以 乙腈 、 乙酸乙酯 为溶剂， 反应 6.0h， 以44%的产率得到N-ethyl-2-[3-(6-methylpyridin-2-yl)-1H-pyrazol-1-yl]ethanamine dihydrochloride
  参考文献：
  名称：

  Discovery and in vitro and in vivo profiles of N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)-1H-pyrazol-1-yl]ethyl]-2-(2H-1,2,3-triazol-2-yl)-benzamide as a novel class of dual orexin receptor antagonist

  摘要：

  Orexins play an important role in sleep/wake regulation, and orexin receptor antagonists are a focus of novel therapy for the treatment of insomnia. We identified 27e (TASP0428980) as a potent dual orexin receptor antagonist through the systematic modification of our original designed lead A. We demonstrated the potent sleep-promoting effects of 27e at ip dose of 3 mg/kg in a rat polysomnogram study. 27e exhibited relatively short half-life profiles in rats and dogs. Furthermore, accumulating evidence regarding ADME profiles indicates that the predicted human half-life of 27e should be 1.2-1.4 h. These data indicated that 27e has a short-acting hypnotic property, suggesting that 27e might be useful for treating primary insomnia while exhibiting a low risk of next-day residual somnolence. Thus, 27e and its related compounds should be further evaluated to enable advancement to clinical trials. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.01.044

文献信息

• PYRAZOLE DERIVATIVE
  申请人：Nozawa Dai

  公开号：US20130281465A1

  公开（公告）日：2013-10-24

  A compound represented by formula (IA) or a pharmaceutically acceptable salt thereof, which is useful for the treatment or prevention of diseases such sleep disorder, depression, anxiety disorder, panic disorder, schizophrenia, drug dependence, Alzheimer's disease, Parkinson's disease, Huntington's chorea, eating disorder, pain, gastrointestinal diseases, epilepsy, inflammation, immune-related diseases, endocrine-related diseases, and hypertension, and of which the action relies on an orexin (OX) receptor antagonistic activity.

  一种由化学式（IA）表示的化合物或其药用可接受的盐，用于治疗或预防睡眠障碍、抑郁症、焦虑症、恐慌症、精神分裂症、药物依赖、阿尔茨海默病、帕金森病、亨廷顿舞蹈症、进食障碍、疼痛、胃肠疾病、癫痫、炎症、免疫相关疾病、内分泌相关疾病和高血压等疾病的治疗，其作用依赖于促脑皮质醒脑素（OX）受体拮抗活性。