4(S)-acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester

• 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: 4(S)-acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester
• 英文别名: 4(s)-Acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester；benzhydryl (4S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
• 化学式: C₃₁H₃₅NO₆
• 分子量: 517.622
• InChiKey: ONFVFLPPIXFNBO-PLKPZTHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  38
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4(R)-acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester 、 以The epimer at the 4 position, 4(S)-Acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester 1H-NMR, δ CDCl3: 7.40-7.25 (10H, m, Ph), 6.941 (1H, Brs, NH), 6.80 (3H, m, Ph), 4.68 (1H, d, NCHCO), 4.35 (1H, dd, PhCHN), 4.10-4.03 (3H, m, CH2O+CH), 3.85 (3H, s, MeO), 3.8 (2H, t, CH2C), 3.38-3.30 (4H, m, MeO+CHCO), 2.75 (2H, m, CH2), 2.08 (5H, m, CH2+CH3), 1.58 (3H, s, CH3), can also be isolated from this reaction的产率得到4(S)-acetyl-5-[4-methoxy-3-(3-methoxy-propoxy)-phenyl]-pyrrolidine-2-carboxylic acid benzhydryl ester
  参考文献：
  名称：

  Synthesis of renin inhibitors involving a cycloaddition reaction

  摘要：

  本发明涉及一种新型工艺、新型工艺步骤和新型中间体，用于合成药物活性化合物，特别是肾素抑制剂，如阿利司他。本发明还涉及一种制造式III化合物或其盐的工艺，其中R、R1和R′如规范中所定义，以及制造式IV化合物的工艺，其中R、R1、R2和R′如规范中所定义。

  公开号：

  US07973175B2

文献信息

• Synthesis of Renin Inhibitors Involving a Cycloaddition Reaction
  申请人：Mickel Stuart John

  公开号：US20080255369A1

  公开（公告）日：2008-10-16

  The invention related to a novel process, novel process steps and novel intermediates useful in the synthesis of pharmaceutically active compounds, especially renin inhibitors, such as Aliskiren. Inter alia, the invention relates to a process for the manufacture of a compound of the formula III, wherein R, R 1 , and R′ are as defined in the specification, or a salt thereof, and a compound of formula IV wherein R, R 1 , R 2 and R′ are as defined in the specification, and processes of manufacturing these.

  该发明涉及一种新颖的工艺、新颖的工艺步骤和新颖的中间体，可用于合成药物活性化合物，特别是肾素抑制剂，例如阿利司他。此外，该发明涉及一种制备式III化合物的工艺，其中R、R1和R′如规范中定义，或其盐，以及式IV化合物的工艺，其中R、R1、R2和R′如规范中定义，并制备这些化合物的工艺。
• SYNTHESIS OF RENIN INHIBITORS INVOLVING A CYCLOADDITION REACTION
  申请人：Mickel Stuart John

  公开号：US20110230665A1

  公开（公告）日：2011-09-22

  The invention related to a novel process, novel process steps and novel intermediates useful in the synthesis of pharmaceutically active compounds, especially renin inhibitors, such as Aliskiren. Inter alia, the invention relates to a process for the manufacture of a compound of the formula III, wherein R, R 1 , and R′ are as defined in the specification, or a salt thereof, and a compound of formula IV wherein R, R 1 , R 2 and R′ are as defined in the specification, and processes of manufacturing these.

  这项发明涉及一种新颖的过程、新颖的过程步骤和新颖的中间体，可用于合成药物活性化合物，特别是肾素抑制剂，如阿利司他。此外，该发明涉及一种用于制造公式III化合物的过程，其中R、R1和R′如规范中所定义，或其盐，以及公式IV化合物的过程，其中R、R1、R2和R′如规范中所定义，并制造这些化合物的过程。