100936-58-1 ((3-Quinolinecarboxylicacid,1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-)

CAS号:
100936-58-1
英文名称:
3-Quinolinecarboxylicacid,1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-
分子式:
C19H19F2N3O3
分子量:
375.3692715168

3-Quinolinecarboxylicacid,1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-(100936-58-1)名称与标识符

名称

英文别名:
3-Quinolinecarboxylicacid,1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-;1-cyclopropyl-6,8-difluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylic acid;2,5-Diazabicyclo[2.2.1]heptane, 3-quinolinecarboxylic acid deriv.;PD 120683;1-cyclopropyl-6,8-difluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-quinoline-3-carboxylic acid;DTXSID90905853;SCHEMBL9376194;1-Cyclopropyl-6,8-difluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-;3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-;100936-58-1;

标识符

InChIKey:
ITXLERDKFZOJPO-UHFFFAOYSA-N
Inchi:
1S/C19H19F2N3O3/c1-22-6-11-4-10(22)7-23(11)17-14(20)5-12-16(15(17)21)24(9-2-3-9)8-13(18(12)25)19(26)27/h5,8-11H,2-4,6-7H2,1H3,(H,26,27)
SMILES:
FC1C2=C(C(C(C(=O)O)=CN2C2CC2)=O)C=C(C=1N1CC2CC1CN2C)F

3-Quinolinecarboxylicacid,1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-(100936-58-1)物化性质

实验特性

  • LogP : 2.20840
  • PSA : 64.09
  • 折射率 : 1.664
  • 沸点 : 558.8°C at 760 mmHg
  • 闪点 : 291.7°C
  • 密度 : 1.533

计算特性

  • 精确分子量 : 375.13957
  • 氢键供体数量 : 1
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 3
  • 同位素质量 : 375.139448
  • 重原子数量 : 27
  • 复杂度 : 712
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 2
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : 0.7
  • 拓扑分子极性表面积 : 64.1