4-((2S)-2-{Benzyl[(2R)-2-(4-benzyloxy-3-nitrophenyl)-2-hydroxyethyl]amino}-3-hydroxypropyl)phenol

• 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-((2S)-2-{Benzyl[(2R)-2-(4-benzyloxy-3-nitrophenyl)-2-hydroxyethyl]amino}-3-hydroxypropyl)phenol
• 英文别名: 4-[(2S)-2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-hydroxypropyl]phenol
• 化学式: C₃₁H₃₂N₂O₆
• 分子量: 528.605
• InChiKey: BAJBPLHRUJIQKZ-FIBWVYCGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  39
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  119
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  氢氧化钾 、 4-氯-6-氟喹啉 、 4-((2S)-2-{Benzyl[(2R)-2-(4-benzyloxy-3-nitrophenyl)-2-hydroxyethyl]amino}-3-hydroxypropyl)phenol 在 二甲基亚砜 作用下， 以18%的产率得到(2S)-2-[benzyl[(2R)-2-(4-benzyloxy-3-nitrophenyl)-2-hydroxyethyl]amino]-3-[4-(6-fluoroquinolin-4-yloxy)phenyl]propan-1-ol
  参考文献：
  名称：

  Aminoalcohol derivatives and their use as beta 3 adrenergic agonists

  摘要：

  该化合物的结构式如下：其中X1是化学键或—OCH2—；X2是—(CH2)n—，其中n为1、2或3；X3是化学键，—O—，—S—，—OCH2—或—NH—；R1是苯基或吡啶基，每个基上可能有一个或两个亚基，如羟基、卤素等；R2是氢、（低）烷氧羰基等；R3是羟基（低）烷基、卤代（低）烷基等；R4是芳基或不饱和杂环基，每个基上可能有一个或两个亚基，如低烷基、羟基、氨基甲酰基、卤素、低烷氧基等；以及其盐，可用作药物。

  公开号：

  US20020143034A1

文献信息

• AMINOALCOHOL DERIVATIVES AND THEIR USE AS BETA 3 ADRENERGIC AGONISTS
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：EP1140849A1

  公开（公告）日：2001-10-10
• [EN] AMINOALCOHOL DERIVATIVES AND THEIR USE AS BETA 3 ADRENERGIC AGONISTS<br/>[FR] AMINO-ALCOOLS ET LEUR UTILISATION COMME AGONISTES BETA-3 ADRENERGIQUES
  申请人：FUJISAWA PHARMACEUTICAL CO

  公开号：WO2000040560A1

  公开（公告）日：2000-07-13

  A compound of formula (I) wherein X1 is bond or -OCH2-; X2 is -(CH2)n-, in which n is 1, 2 or 3; X3 is bond, -O-, -S-, -OCH2-, or -NH-; R1 is phenyl or pyridyl each of which may have one or two substituent(s) selected from the group consisting of hydroxy, halogen, etc.; R2 is hydrogen, (lower)alkoxycarbonyl, etc.; R3 is hydroxy(lower)alkyl; halo(lower)alkyl, etc.; R4 is aryl or unsaturated heterocyclic group, each of which may have one or two substituent(s) selected from the group consisting of lower alkyl, hydroxy, carbamoyl, halogen, lower alkoxy, etc.; and a salt thereof which is useful as a medicament.
• [EN] NEW AMINOALCOHOL DERIVATIVES<br/>[FR] NOUVEAUX DERIVES D'AMINOALCOOL
  申请人：FUJISAWA PHARMACEUTICAL CO

  公开号：WO2002000622A2

  公开（公告）日：2002-01-03

  The present invention relates to a compound of formula (I): wherein X1 is bond or -OCH2-; X2 is -(CH2)n-, in which n is 1 or 2; X3 is bond, -O- or -NH-; R1 is phenyl, indolyl or carbazolyl, each of which is optionally substituted with one or two substituent(s) selected from the group consisting of hydroxy, halogen, nitro, amino, formyl, (lower)alkylsulfonylamino, aryl(lower)alkoxy and hydroxy(lower)alkyl; R2 is hydrogen or aryl(lower)alkyl; R3 is hydrogen or hydroxy(lower)alkyl; R4 is aryl, 4-quinolyl, phthalazinyl, quinazolinyl, cinnolinyl or naphthyridinyl, each of which is optionally substituted with one or two substituent(s) defined in the specification, or a salt thereof. The compound (I) of the present invention and pharmaceutically acceptable salts thereof are useful for the prophylactic and/or the therapeutic treatment of pollakiurea or urinary incontinence.