1118752-92-3 ((GSK 159797C; Milveterol hydrochloride)

CAS号:
1118752-92-3
英文名称:
GSK 159797C; Milveterol hydrochloride
分子式:
C31H27N
分子量:
413.55278

GSK 159797C; Milveterol hydrochloride(1118752-92-3)名称与标识符

名称

英文别名:
(3aS,8bS)-4-[4-(2,2-diphenylvinyl)phenyl]-2,3,3a,8b-tetrahydro-1H -cyclopenta[b]indole;1-(4-boc-piperazin-1-yl)-benzoic acid;1-(4-carboxyphenyl)-4-Boc piperazine;4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid;4-(4-(2,2-diphenylvinyl)phenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole;4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid;4-(4-boc-1-piperazineyl)benzoic acid;4-(4-Boc-piperazin-1-yl)benzoicacid;4-(N-tert-butoxycarbonyl-4-piperazinyl)benzoic acid;4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid;GSK 159797C;Milveterol hydrochloride;

标识符

InChIKey:
CDGSEPCSDGAOSW-IZEXYCQBSA-N
Inchi:
InChI=1S/C31H27N/c1-3-10-24(11-4-1)29(25-12-5-2-6-13-25)22-23-18-20-26(21-19-23)32-30-16-8-7-14-27(30)28-15-9-17-31(28)32/h1-8,10-14,16,18-22,28,31H,9,15,17H2/t28-,31-/m0/s1
SMILES:
C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)N3C4=CC=CC=C4[C@@H]5CCC[C@@H]53)C6=CC=CC=C6

GSK 159797C; Milveterol hydrochloride(1118752-92-3)物化性质

实验特性

  • LogP : 8.12830
  • PSA : 3.24000

计算特性

  • 精确分子量 : 413.21400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 4
  • 重原子数量 : 32