(1S,9S)-9-{[(1S)-1-Carboxy-3-(4-Hydroxyphenyl)Propyl]Amino}-10-Oxooctahydro-6H-Pyridazino[1,2-A][1,2]Diazepine-1-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C20H27N3O6
IUPAC Name (4s,7s,11r)-7-[[(1s)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
Molecular Mass 405.445 g·mol−1
Heat of Formation -990.7 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 480.95 Å 3
Surface Area 377.78 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy 0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,9s)-9-[[(1s)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-10-keto-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(1s)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-4-(4-hydroxyphenyl)-1-oxo-butan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • 6h-pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-carboxy-3-(4-hydroxyphenyl)propyl)amino)octahydro-10-oxo-, (1s-(1alpha,9alpha(r*)))-
  • i(125)-ro 31-8472
  • ro 31-8472
  • ro-31-8472
CAS Number(s)
  • 144284-57-1
InChIKey DJJGMVZKUBHPAB-ULQDDVLXSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N