((S)-1-{[(S)-1-(4,4-Dimethyl-cyclohexyl)-pyrrolidin-3-yl]-methyl-carbamoyl}-pyrrolidin-3-yl)-methyl-carbamic acid tert-butyl ester | 762286-16-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: ((S)-1-{[(S)-1-(4,4-Dimethyl-cyclohexyl)-pyrrolidin-3-yl]-methyl-carbamoyl}-pyrrolidin-3-yl)-methyl-carbamic acid tert-butyl ester
• CAS: 762286-16-8
• 化学式: C₂₄H₄₄N₄O₃
• 分子量: 436.638
• InChiKey: JOCDFNNUHZEXLH-PMACEKPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  31.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  56.33
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ((S)-1-{[(S)-1-(4,4-Dimethyl-cyclohexyl)-pyrrolidin-3-yl]-methyl-carbamoyl}-pyrrolidin-3-yl)-methyl-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-3-Methylamino-pyrrolidine-1-carboxylic acid [(S)-1-(4,4-dimethyl-cyclohexyl)-pyrrolidin-3-yl]-methyl-amide
  参考文献：
  名称：

  Bis(aminopyrrolidine)-derived ureas (APUs) as potent MCH1 receptor antagonists

  摘要：

  Ureas derived from two substituted 3-aminopyrrolidine subunits were prepared as constrained analogs of a linear lead compound and tested as antagonists of the MCH1 receptor. The series was optimized for substitution and stereochemistry to generate a functional antagonist with a K-i of 3.3 nM and IC50 of 12 nM (GTPgammaS). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.036
• 作为产物：
  描述：

  (S)-N-苄基-3-甲氨基吡咯烷 在 palladium on activated charcoal ammonium formate 、 sodium cyanoborohydride 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 ((S)-1-{[(S)-1-(4,4-Dimethyl-cyclohexyl)-pyrrolidin-3-yl]-methyl-carbamoyl}-pyrrolidin-3-yl)-methyl-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Bis(aminopyrrolidine)-derived ureas (APUs) as potent MCH1 receptor antagonists

  摘要：

  Ureas derived from two substituted 3-aminopyrrolidine subunits were prepared as constrained analogs of a linear lead compound and tested as antagonists of the MCH1 receptor. The series was optimized for substitution and stereochemistry to generate a functional antagonist with a K-i of 3.3 nM and IC50 of 12 nM (GTPgammaS). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.036