ChemSpider 2D Image | N-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-2'-(1,3-benzodioxol-5-ylmethyl)-1',3'-dioxo-2',3'-dihydro-1'H,8'H-spiro[piperidine-4,5'-[1,2,4]triazolo[1,2-a]pyridazine]-8'-carboxamide | C28H30N6O6

N-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-2'-(1,3-benzodioxol-5-ylmethyl)-1',3'-dioxo-2',3'-dihydro-1'H,8'H-spiro[piperidine-4,5'-[1,2,4]triazolo[1,2-a]pyridazine]-8'-carboxamide

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID9562151

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-2'-(1,3-benzodioxol-5-ylmethyl)-1',3'-dioxo-2',3'-dihydro-1'H,8'H-spiro[piperidine-4,5'-[1,2,4]triazolo[1,2-a]pyridazine]-8'-carboxamide [ACD/IUPAC Name]
Spiro[piperidine-4,5'(8'H)-[1H][1,2,4]triazolo[1,2-a]pyridazine]-8'-carboxamide, N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-2'-(1,3-benzodioxol-5-ylmethyl)-2',3'-dihydro-1',3'-dioxo- [ACD/Index Name]
8'N-[1-carbamoyl-2-phenyl-(1S)-ethyl]-2'-benzo[d][1,3]dioxol-5-ylmethyl-1',3'-dioxospiro[hexahydropyridine-4,5'-(2',3',5',8'-tetrahydro-1'H-[1,2,4]triazolo[1,2-a]pyridazine)]-8'-carboxamide
CHEMBL298324
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL298324/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 143.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 82.7±5.0 dyne/cm
Molar Volume: 365.9±5.0 cm3

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