{4-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester | 1157579-83-3

• 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-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester
• 英文别名: ethyl 2-[4-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
• CAS: 1157579-83-3
• 化学式: C₂₇H₃₁NO₃
• 分子量: 417.548
• InChiKey: HNTGYMTZGIDWHP-WTIAFYNJSA-N

物化性质

• 沸点：
  562.6±50.0 °C(predicted)
• 密度：
  1.15±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-(2-乙氧基-2-氧代乙氧基)苯基硼酸 、 2-环戊烯酮 、 (R)-1-(1-萘基)乙胺 在 lithium hydroxide 、 [(1,4-hydroquinone)-rhodium(COD)]BF₄ 三乙酰氧基硼氢化钠 作用下， 以 乙二醇二甲醚 、 水 、 1,2-二氯乙烷 为溶剂， 生成 {4-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester 、 {4-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester 、 {4-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester 、 {4-[3-((R)-1-naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid ethyl ester
  参考文献：
  名称：

  [EN] NOVEL CYCLIC HYDROCARBON COMPOUNDS FOR THE TREATMENT OF DISEASES
  [FR] NOUVEAUX COMPOSÉS HYDROCARBONÉS CYCLIQUES POUR LE TRAITEMENT DE MALADIES

  摘要：

  公开号：

  WO2009065406A3

文献信息

• [EN] NEW POLYMORPHIC FORM OF A CALCIMIMETIC COMPOUND<br/>[FR] NOUVELLE FORME POLYMORPHE D'UN COMPOSÉ CALCIMIMÉTIQUE
  申请人：LEO PHARMA AS

  公开号：WO2012000499A1

  公开（公告）日：2012-01-05

  The present invention relates to the crystalline, polymorphic Form X of the calcimimetic compound 4-[(1R, 3S)-3-((R)-1 -Naphthalen-1 -yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid, to methods of preparation thereof, to methods of characterization thereof by single crystal X-Ray crystallography (XRC), X-Ray Powder diffractometry, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Solid State NMR spectroscopy and Differential Scanning Calorimetry (DSC), and to its use. The invention also relates to the preparation of Form X by crystallization from a saturated solution of 4-[(1R,3S)-3-((R)-1 -Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid in a C1-C6 alkyl alcohol, or alternatively by precipitation from a neutralized saponification reaction mixture following the alkaline hydrolysis of a C1-C6 alkyl ester of 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid.

  本发明涉及钙敏受体激动剂化合物的结晶多形X，其化学名为4-[(1R,3S)-3-((R)-1-萘基-1-乙基氨基)-环戊基]-苯氧基}-乙酸，以及其制备方法、通过单晶X射线衍射（XRC）、X射线粉末衍射、衰减全反射傅里叶变换红外（ATR-FTIR）光谱、固态核磁共振（NMR）光谱和差示扫描量热（DSC）等方法的表征方法，以及其用途。本发明还涉及通过在C1-C6烷基醇中饱和溶液中结晶4-[(1R,3S)-3-((R)-1-萘基-1-乙基氨基)-环戊基]-苯氧基}-乙酸，或通过中和皂化反应混合物后从中沉淀得到多形X的制备方法。
• POLYMORPHIC FORM OF A CALCIMIMETIC COMPOUND
  申请人：Ebdrup Søren

  公开号：US20130143846A1

  公开（公告）日：2013-06-06

  The present invention relates to the crystalline, polymorphic Form X of the calcimimetic compound 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid, to methods of preparation thereof, to methods of characterization thereof by single crystal X-Ray crystallography (XRC), X-Ray Powder diffractometry, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Solid State NMR spectroscopy and Differential Scanning Calorimetry (DSC), and to its use. The invention also relates to the preparation of Form X by crystallization from a saturated solution of 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid in a C 1 -C 6 alkyl alcohol, or alternatively by precipitation from a neutralized saponification reaction mixture following the alkaline hydrolysis of a C 1 -C 6 alkyl ester of 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid.

  本发明涉及钙敏感剂化合物4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-乙酸的结晶多形形式X，其制备方法，通过单晶X射线衍射（XRC）、X射线粉末衍射、衰减全反射傅里叶变换红外（ATR-FTIR）光谱、固态核磁共振（NMR）光谱和差示扫描量热（DSC）的表征方法，以及其使用。本发明还涉及通过在C1-C6烷基醇中饱和溶液中结晶4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-乙酸或通过在碱性水解C1-C6烷基4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-乙酸酯的中和皂化反应混合物中沉淀形成X形式的制备方法。
• NEW POLYMORPHIC FORM OF A CALCIMIMETIC COMPOUND
  申请人：Ebdrup Soren

  公开号：US20130131023A1

  公开（公告）日：2013-05-23

  The present invention relates to the crystalline, polymorphic Form C of the calcimimetic compound 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid, to methods of preparation thereof, to methods of characterization thereof by single crystal X-Ray crystallography (XRC), X-Ray Powder diffractometry, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Solid State NMR spectroscopy and Differential Scanning Calorimetry (DSC), and to its use. The invention also relates to the preparation of Form C by crystallization from a saturated solution of 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid in the presence of crystallization seeds of Form C, or alternatively by conversion of an amorphous starting material into the different crystalline polymorphic Form X by crystallization of 4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid, followed by a solid solution transformation thereof into the desired polymorphic Form C.

  本发明涉及一种钙敏感化合物的结晶多形C，即4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid，以及其制备方法，通过单晶X射线衍射（XRC）、X射线粉末衍射、衰减全反射傅里叶变换红外（ATR-FTIR）光谱、固态核磁共振（NMR）光谱和差示扫描量热（DSC）对其进行表征的方法，以及其用途。本发明还涉及通过在存在多形C结晶种子的饱和溶液中结晶4-[(1R,3S)-3-((R)-1-Naphthalen-1-yl-ethylamino)-cyclopentyl]-phenoxy}-acetic acid，或通过将非晶起始物质结晶为不同的结晶多形X，然后通过固体溶液转化将其转化为所需的多形C的制备方法。
• NOVEL CYCLIC HYDROCARBON COMPOUNDS FOR THE TREATMENT OF DISEASES
  申请人：Fensholdt Jef

  公开号：US20100317582A1

  公开（公告）日：2010-12-16

  The invention relates to novel cyclic hydrocarbon compounds and derivatives thereof, processes for the preparation thereof, to said compounds for use as a medicament, to said compounds for use in therapy, to pharmaceutical compositions comprising said compounds, to methods of treating diseases with said compounds, and to the use of said compounds in the manufacture of medicaments.

  本发明涉及新的环烃化合物及其衍生物，其制备方法，以及将这些化合物用作药物、治疗用化合物、包含这些化合物的药物组合物、使用这些化合物治疗疾病的方法，以及将这些化合物用于药物制造的用途。
• US8946474B2
  申请人：——

  公开号：US8946474B2

  公开（公告）日：2015-02-03