(R)-N-((R)-1-(5-(3,5-dichloro-2-(2,2-difluoroethoxy)phenyl)-3-fluoropyridin-2-yl)ethyl)-2-methylpropane-2-sulfinamide | 864642-84-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (R)-N-((R)-1-(5-(3,5-dichloro-2-(2,2-difluoroethoxy)phenyl)-3-fluoropyridin-2-yl)ethyl)-2-methylpropane-2-sulfinamide
• CAS: 864642-84-2
• 化学式: C₁₉H₂₁Cl₂F₃N₂O₂S
• 分子量: 469.355
• InChiKey: UWSCLWIZECJGNN-XUQHIXODSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.95
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  51.22
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (R)-N-((R)-1-(5-(3,5-dichloro-2-(2,2-difluoroethoxy)phenyl)-3-fluoropyridin-2-yl)ethyl)-2-methylpropane-2-sulfinamide 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 ((1R)-1-{5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoropyridin-2-yl}ethyl)amine
  参考文献：
  名称：

  A new class of bradykinin B1 receptor antagonists with high oral bioavailability and minimal PXR activity

  摘要：

  The design and synthesis of a novel class of human bradykinin B, antagonists featuring difluoroethyl ether and isoxazole carboxamide moieties are disclosed. Compound 7g displayed excellent pharmacokinetic properties, efficient ex vivo receptor occupancy, and low potential for P450 induction via PXR activation. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.11.057
• 作为产物：
  描述：

  、 1-bromo-3,5-dichloro-2-(2,2-difluoroethoxy)benzene 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 生成 (R)-N-((R)-1-(5-(3,5-dichloro-2-(2,2-difluoroethoxy)phenyl)-3-fluoropyridin-2-yl)ethyl)-2-methylpropane-2-sulfinamide
  参考文献：
  名称：

  A new class of bradykinin B1 receptor antagonists with high oral bioavailability and minimal PXR activity

  摘要：

  The design and synthesis of a novel class of human bradykinin B, antagonists featuring difluoroethyl ether and isoxazole carboxamide moieties are disclosed. Compound 7g displayed excellent pharmacokinetic properties, efficient ex vivo receptor occupancy, and low potential for P450 induction via PXR activation. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.11.057

文献信息

• A new class of bradykinin B1 receptor antagonists with high oral bioavailability and minimal PXR activity
  作者：Dong-Mei Feng、Robert M. DiPardo、Jenny M. Wai、Ronald K. Chang、Christina N. Di Marco、Kathy L. Murphy、Richard W. Ransom、Duane R. Reiss、Cuyue Tang、Thomayant Prueksaritanont、Douglas J. Pettibone、Mark G. Bock、Scott D. Kuduk

  DOI：10.1016/j.bmcl.2007.11.057

  日期：2008.1

  The design and synthesis of a novel class of human bradykinin B, antagonists featuring difluoroethyl ether and isoxazole carboxamide moieties are disclosed. Compound 7g displayed excellent pharmacokinetic properties, efficient ex vivo receptor occupancy, and low potential for P450 induction via PXR activation. (c) 2008 Published by Elsevier Ltd.