6-Ethenyl-3,5-dimethyl-2-oxo-1,3-oxazinane-5-carboxylic acid | 1110602-50-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 6-Ethenyl-3,5-dimethyl-2-oxo-1,3-oxazinane-5-carboxylic acid
• CAS: 1110602-50-0
• 化学式: C₉H₁₃NO₄
• 分子量: 199.207
• InChiKey: IYOWNUNDNBXQQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-Ethenyl-3,5-dimethyl-2-oxo-1,3-oxazinane-5-carboxylic acid 、 叔丁醇 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 18.0h， 以46%的产率得到tert-butyl N-(6-ethenyl-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl)carbamate
  参考文献：
  名称：

  Urea based CCR3 antagonists employing a tetrahydro-1,3-oxazin-2-one spacer

  摘要：

  Conformational restriction of open chain analogs with a more polar tetrahydro-1,3-oxazin-2-one spacer led to the identification of potent urea-based CCR3 antagonists that exhibited excellent selectivity over binding to CYP2D6. The in vitro binding and eosinophil shape change data are presented. Compound 19b exhibited similar selectivity and potency to our development candidate BMS-639623. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.002
• 作为产物：
  描述：

  在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.5h， 以79%的产率得到6-Ethenyl-3,5-dimethyl-2-oxo-1,3-oxazinane-5-carboxylic acid
  参考文献：
  名称：

  Urea based CCR3 antagonists employing a tetrahydro-1,3-oxazin-2-one spacer

  摘要：

  Conformational restriction of open chain analogs with a more polar tetrahydro-1,3-oxazin-2-one spacer led to the identification of potent urea-based CCR3 antagonists that exhibited excellent selectivity over binding to CYP2D6. The in vitro binding and eosinophil shape change data are presented. Compound 19b exhibited similar selectivity and potency to our development candidate BMS-639623. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.002