5-Hexenoic acid, 4-amino-, ethyl ester, (S)- | 144085-15-4

• 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
• 英文名称: 5-Hexenoic acid, 4-amino-, ethyl ester, (S)-
• 英文别名: ethyl (4S)-4-aminohex-5-enoate
• CAS: 144085-15-4
• 化学式: C₈H₁₅NO₂
• 分子量: 157.21
• InChiKey: HDBITXXTLGNLPO-SSDOTTSWSA-N

物化性质

• 沸点：
  222.8±33.0 °C(Predicted)
• 密度：
  0.963±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS
  申请人：Simmen Kenneth Alan

  公开号：US20090281141A1

  公开（公告）日：2009-11-12

  Inhibitors of HCV replication of formula (I) and the N-oxides, salts, and stereoisomers thereof, wherein X is N, CH and where X bears a double bond it is C; R 1 is —OR 1 , —NH—SO 2 R 6 ; R 2 is hydrogen, and where X is C or CH, R 2 may also be C 1-6 alkyl; R 3 is hydrogen, C 1-6 alkyl, C 1-6 alkoxyC 1-6 alkyl, or C 3-7 cycloalkyl; R 4 is isoquinolinyl optionally substituted with one, two or three substituents each independently selected from C 1-6 alkyl, C 1-6 alkoxy, hydroxy, halo, polyhaloC 1-6 alkyl, polyhaloC 1-6 alkoxy, amino, mono- or diC 1-6 alkylamino, mono- or diC 1-6 alkylaminocarbonyl, C 1-6 alkylcarbonyl-amino, aryl, and Het; n is 3, 4, 5, or 6; each dashed line (represented by - - - - - ) represents an optional double bond; R 5 is hydrogen; aryl; Het; C 3-7 cycloalkyl optionally substituted with C 1-6 alkyl; or C 1-6 alkyl optionally substituted with C 3-7 cycloalkyl, aryl or with Het; R 6 is aryl; Het; C 3-7 cycloalkyl optionally substituted with C 1-6 alkyl; or C 1-6 alkyl optionally substituted with C 3-7 cycloalkyl, aryl or with Het; each aryl is phenyl optionally substituted with one, two or three substituents; and each Het is a 5 or 6 membered saturated, partially unsaturated or completely unsaturated heterocyclic ring containing 1 to 4 heteroatoms each independently selected from nitrogen, oxygen and sulfur, and being optionally substituted with one, two or three substituents; pharmaceutical compositions containing compounds (I) and processes for preparing compounds (I). Bioavailable combinations of the inhibitors of HCV of formula (I) with ritonavir are also provided.

  公式（I）及其N-氧化物，盐和立体异构体抑制HCV复制的抑制剂，其中X为N，CH，且X带有双键时为C; R1为—OR1，—NH—SO2R6; R2为氢，且当X为C或CH时，R2也可以是C1-6烷基; R3为氢，C1-6烷基，C1-6烷氧基C1-6烷基或C3-7环烷基; R4为异喹啉基，可选择地取代有一、两或三个取代基，每个取代基独立地选自C1-6烷基，C1-6烷氧基，羟基，卤素，多卤代C1-6烷基，多卤代C1-6烷氧基，氨基，一级或二级C1-6烷基氨基，一级或二级C1-6烷基氨基甲酰基，C1-6烷基甲酰氨基，芳基和Het; n为3、4、5或6;每个虚线（用- - - - -表示）表示可选的双键; R5为氢; 芳基; Het; C3-7环烷基，可选择地取代C1-6烷基; 或C1-6烷基，可选择地取代C3-7环烷基，芳基或与Het取代; R6为芳基; Het; C3-7环烷基，可选择地取代C1-6烷基; 或C1-6烷基，可选择地取代C3-7环烷基，芳基或与Het取代; 每个芳基为苯基，可选择地取代有一、两或三个取代基; 每个Het为含有1到4个杂原子的5或6元饱和，部分不饱和或完全不饱和的杂环，每个杂原子独立地选自氮，氧和硫，并可选择地取代有一、两或三个取代基; 包含化合物（I）的制药组合物以及制备化合物（I）的过程。还提供了公式（I）的抑制剂与利托那韦的生物利用度组合。
• HEPATITIS C VIRUS INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP2283018B1

  公开（公告）日：2016-04-13
• US8012939B2
  申请人：——

  公开号：US8012939B2

  公开（公告）日：2011-09-06