316173-28-1 (帕拉米韦中间体,4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, compd. with 2-methyl-2-propanamine (1:1), (3aR,4R,6S,6aS)-)

CAS号:
316173-28-1
中文名称:
帕拉米韦中间体
英文名称:
4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, compd. with 2-methyl-2-propanamine (1:1), (3aR,4R,6S,6aS)-
分子式:
C21H39N3O5
分子量:
413.551466226578

帕拉米韦中间体(316173-28-1)名称与标识符

名称

中文别名:
(3aR,4R,6S,6aS)-4-((叔丁氧羰基)氨基)-3-(戊烷-3-基)-4,5,6,6a;(3aR,4R,6S,6aS)-4-((叔丁氧羰基)氨基)-3-(戊烷-3-基)-4,5,6,6a-四氢-3aH-环戊烯[d]异恶唑-6-羧酸;(3aR,4R,6S,6aS)-4-(叔丁氧基羰基氨基)-3-(3-戊基)-4,5,6,6a-四氢-3aH-环戊并[d]异噁唑-6-羧酸;帕拉米韦中间体;中文名称:帕拉米韦中间体;
英文别名:
4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, compd. with 2-methyl-2-propanamine (1:1), (3aR,4R,6S,6aS)-;4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, (3aR,4R,6S,6aS)-, compd. with 2-methyl-2-propanamine (1:1) (9CI);2-Propanamine, 2-methyl-, (3aR,4R,6S,6aS)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4H-cyclopent[d]isoxazole-6-carboxylate (9CI);(3AR,4R,6S,6AS)-4-(TERT-BUTOXYCARBONYLAMINO)-3-(PENTAN-3-YL)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D]ISOXAZOLE-6-CARBOXYLI...;(3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate,tert-butylazanium;4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethyl...;4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, ;Peramivir intermediate;2-methylpropan-2-aminium (3ar,4r,6s,6as)-4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate;(3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate;tert-butylazanium;AKOS015924527;(3aR,4R,6S,6aS)-4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylic acid;2-Methylpropan-2-aminium (3aR,4R,6S,6aS)-4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylate;316173-28-1;2-Methylpropan-2-aminium(3aR,4R,6S,6aS)-4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylate;SCHEMBL7213825;C21H39N3O5;

标识符

MDL:
MFCD18206322
InChIKey:
PUOWFIJSAAYTAC-KMYXAJETSA-N
Inchi:
1S/C17H28N2O5.C4H11N/c1-6-9(7-2)13-12-11(18-16(22)23-17(3,4)5)8-10(15(20)21)14(12)24-19-13;1-4(2,3)5/h9-12,14H,6-8H2,1-5H3,(H,18,22)(H,20,21);5H2,1-3H3/t10-,11+,12+,14+;/m0./s1
SMILES:
O1[C@@H]2[C@@H](C(=O)[O-])C[C@H]([C@@H]2C(C(CC)CC)=N1)NC(=O)OC(C)(C)C.[NH3+]C(C)(C)C

帕拉米韦中间体(316173-28-1)物化性质

实验特性

  • LogP : 3.87530
  • PSA : 126.73000

计算特性

  • 精确分子量 : 413.28900
  • 氢键供体数量 : 2
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 6
  • 同位素质量 : 413.28897135g/mol
  • 重原子数量 : 29
  • 复杂度 : 541
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 128Ų

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