tert-butyl {3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2'-(2-methoxyethoxy)-3-methylbiphenyl-4-yl]propyl}carbamate | 1122568-10-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: tert-butyl {3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2'-(2-methoxyethoxy)-3-methylbiphenyl-4-yl]propyl}carbamate
• 英文别名: tert-butyl N-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propyl]carbamate
• CAS: 1122568-10-8
• 化学式: C₃₉H₄₅Cl₂NO₆
• 分子量: 694.695
• InChiKey: QHWVAKUELKPJLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  48
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  75.2
• 氢给体数：
  1
• 氢受体数：
  6

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'-(2-methoxyethoxy)-3-methylbiphenyl-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 3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2'-(2-methoxyethoxy)-3-methylbiphenyl-4-yl]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：

  tert-butyl {3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl}carbamate 、 1-溴-2-(2-甲氧基乙氧基)苯 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'-(2-methoxyethoxy)-3-methylbiphenyl-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