((1S,2R,4S)-2-Hydroxy-4-hydroxymethyl-1-{(S)-2-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-3-methyl-butyl}-5-methyl-hexyl)-carbamic acid tert-butyl ester | 866030-40-2

• 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: ((1S,2R,4S)-2-Hydroxy-4-hydroxymethyl-1-{(S)-2-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-3-methyl-butyl}-5-methyl-hexyl)-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[(3S,5S,6R,8S)-6-hydroxy-8-(hydroxymethyl)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• CAS: 866030-40-2
• 化学式: C₃₀H₅₃NO₇
• 分子量: 539.753
• InChiKey: KLMZYOAWNAEHPR-ROXDYWFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38
• 可旋转键数：
  19
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  107
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  ((1S,2R,4S)-2-Hydroxy-4-hydroxymethyl-1-{(S)-2-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-3-methyl-butyl}-5-methyl-hexyl)-carbamic acid tert-butyl ester 在 四丙基高钌酸铵 、 N-甲基吗啉氧化物 作用下， 生成 tert-butyl (1S,3S)-1-((2R,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-4-methylpentylcarbamate
  参考文献：
  名称：

  Practical synthesis of an orally active renin inhibitor aliskiren

  摘要：

  A convergent synthesis of aliskiren was accomplished via the use of Segment AB as the key intermediate, which was prepared via the coupling of the Grignard reagent derived from Segment B with Segment A, followed by subsequent oxidative lactonization. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.07.028
• 作为产物：
  描述：

  1-(((S)-2-(溴甲基)-3-甲基丁氧基)甲基)苯 在 palladium dihydroxide 氢气 、 magnesium 作用下， 生成 ((1S,2R,4S)-2-Hydroxy-4-hydroxymethyl-1-{(S)-2-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-3-methyl-butyl}-5-methyl-hexyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Practical synthesis of an orally active renin inhibitor aliskiren

  摘要：

  A convergent synthesis of aliskiren was accomplished via the use of Segment AB as the key intermediate, which was prepared via the coupling of the Grignard reagent derived from Segment B with Segment A, followed by subsequent oxidative lactonization. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.07.028

文献信息

• Practical synthesis of an orally active renin inhibitor aliskiren
  作者：Hua Dong、Zhi-Liu Zhang、Jia-Hui Huang、Rujian Ma、Shu-Hui Chen、Ge Li

  DOI：10.1016/j.tetlet.2005.07.028

  日期：2005.9

  A convergent synthesis of aliskiren was accomplished via the use of Segment AB as the key intermediate, which was prepared via the coupling of the Grignard reagent derived from Segment B with Segment A, followed by subsequent oxidative lactonization. (c) 2005 Elsevier Ltd. All rights reserved.