tert-butyl (3-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(2',3-dichloro-[1,1'-biphenyl]-4-yl)propyl)carbamate | 1254351-38-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl (3-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(2',3-dichloro-[1,1'-biphenyl]-4-yl)propyl)carbamate
• CAS: 1254351-38-6
• 化学式: C₃₅H₃₅Cl₄NO₄
• 分子量: 675.479
• InChiKey: XGGBXKAORNITOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.58
• 重原子数：
  44.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  56.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (3-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(2',3-dichloro-[1,1'-biphenyl]-4-yl)propyl)carbamate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 2-(2',3-dichlorobiphenyl-4-yl)-3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}propan-1-amine
  参考文献：
  名称：

  Identification of a new biaryl scaffold generating potent renin inhibitors

  摘要：

  The discovery and SAR of a series of potent renin inhibitors possessing a novel biaryl scaffold are described herein. Molecular modeling revealed that the cyclopropylamide spacer present in 1 can be replaced by a simple, substituted aromatic ring such as a toluene in 2. The resulting compounds exhibit subnanomolar renin IC(50) and good oral bioavailability in rats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.127
• 作为产物：
  描述：

  2-溴氯苯 、 tert-butyl (2-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)propyl)carbamate 在 palladium diacetate 、 sodium carbonate 、 三苯基膦 作用下， 以 丙醇 为溶剂， 生成 tert-butyl (3-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(2',3-dichloro-[1,1'-biphenyl]-4-yl)propyl)carbamate
  参考文献：
  名称：

  Identification of a new biaryl scaffold generating potent renin inhibitors

  摘要：

  The discovery and SAR of a series of potent renin inhibitors possessing a novel biaryl scaffold are described herein. Molecular modeling revealed that the cyclopropylamide spacer present in 1 can be replaced by a simple, substituted aromatic ring such as a toluene in 2. The resulting compounds exhibit subnanomolar renin IC(50) and good oral bioavailability in rats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.127