[(1S,3S)-3-[4-甲氧基-3-(3-甲氧基丙氧基)苄基]-1-[(甲氧基甲基氨基)羰基]-4-甲基戊基]氨基甲酸叔丁酯 | 866030-36-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: [(1S,3S)-3-[4-甲氧基-3-(3-甲氧基丙氧基)苄基]-1-[(甲氧基甲基氨基)羰基]-4-甲基戊基]氨基甲酸叔丁酯
• 中文别名: 阿利克仑-6
• 英文名称: [(1S,3S)-3-[4-Methoxy-3-(3-methoxy-propoxy)-benzyl]-1-(methoxy-methyl-carbamoyl)-4-methyl-pentyl]-carbamic acid tert-butyl ester
• 英文别名: (4S)-N~2~-(tert-Butoxycarbonyl)-N-methoxy-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-N,5-dimethyl-L-norleucinamide；tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
• CAS: 866030-36-6
• 化学式: C₂₆H₄₄N₂O₇
• 分子量: 496.645
• InChiKey: GWFZECPIAVGFPI-SFTDATJTSA-N

物化性质

• 密度：
  1.068

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  35
• 可旋转键数：
  16
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  95.6
• 氢给体数：
  1
• 氢受体数：
  7

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  ——	(2S,4S)-2-tert-butoxycarbonylamino-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methylhexanoic acid	878276-62-1	C24H39NO7	453.576
  ——	ethyl (2S,4S)-2-{[(tert-butoxy)carbonyl]amino}-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methylhexanoate	172900-76-4	C26H43NO7	481.63

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	Benzyl-[(1S,3S)-3-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-1-(methoxy-methyl-carbamoyl)-4-methyl-pentyl]-carbamic acid tert-butyl ester	866030-37-7	C33H50N2O7	586.769
  ——	Benzyl-{(1S,3S)-1-formyl-3-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-4-methyl-pentyl}-carbamic acid tert-butyl ester	866030-38-8	C31H45NO6	527.701
  ——	((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	C30H53NO7	539.753
  ——	tert-butyl (1S,3S)-1-((2R,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-4-methylpentylcarbamate	——	C30H49NO7	535.722
  ——	Benzyl-((1S,2R,4S)-4-benzyloxymethyl-2-hydroxy-1-{(S)-2-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-3-methyl-butyl}-5-methyl-hexyl)-carbamic acid tert-butyl ester	866030-39-9	C44H65NO7	720.003

反应信息

• 作为反应物：
  描述：

  [(1S,3S)-3-[4-甲氧基-3-(3-甲氧基丙氧基)苄基]-1-[(甲氧基甲基氨基)羰基]-4-甲基戊基]氨基甲酸叔丁酯 在 palladium dihydroxide lithium aluminium tetrahydride 、 氢气 、 sodium hydride 、 magnesium 作用下， 以 四氢呋喃 为溶剂， 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
• 作为产物：
  描述：

  ethyl (2S,4S)-2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate 在 lithium hydroxide 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 甲醇 、 水 为溶剂， 生成 [(1S,3S)-3-[4-甲氧基-3-(3-甲氧基丙氧基)苄基]-1-[(甲氧基甲基氨基)羰基]-4-甲基戊基]氨基甲酸叔丁酯
  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.