ChemSpider 2D Image | (3aR,6R,14aS)-6-Hydroxy-N-isopropyl-4-methyl-12-(1-methyl-1H-pyrazol-4-yl)-1,3a,4,5,6,7,8,14a-octahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecine-2(3H)-carboxamide 9,9-dioxide | C22H32N6O5S

(3aR,6R,14aS)-6-Hydroxy-N-isopropyl-4-methyl-12-(1-methyl-1H-pyrazol-4-yl)-1,3a,4,5,6,7,8,14a-octahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecine-2(3H)-carboxamide 9,9-dioxide

  • Molecular FormulaC22H32N6O5S
  • Average mass492.592 Da
  • Monoisotopic mass492.215485 Da
  • ChemSpider ID68152150

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,6R,14aS) 9,9-Dioxyde de 6-hydroxy-N-isopropyl-4-méthyl-12-(1-méthyl-1H-pyrazol-4-yl)-1,3a,4,5,6,7,8,14a-octahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundécine-2(3H)-carboxamide [French] [ACD/IUPAC Name]
(3aR,6R,14aS)-6-Hydroxy-N-isopropyl-4-methyl-12-(1-methyl-1H-pyrazol-4-yl)-1,3a,4,5,6,7,8,14a-octahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-2(3H)-carboxamid-9,9-dioxid [German] [ACD/IUPAC Name]
(3aR,6R,14aS)-6-Hydroxy-N-isopropyl-4-methyl-12-(1-methyl-1H-pyrazol-4-yl)-1,3a,4,5,6,7,8,14a-octahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecine-2(3H)-carboxamide 9,9-dioxide [ACD/IUPAC Name]
Pyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecine-2(3H)-carboxamide, 1,3a,4,5,6,7,8,14a-octahydro-6-hydroxy-4-methyl-N-(1-methylethyl)-12-(1-methyl-1H-pyrazol-4-yl)-, 9,9-dioxide, (3aR,6R,14aS)- [ACD/Index Name]

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: 1.678
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.60
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.35
Polar Surface Area: 137 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 336.7±7.0 cm3

Click to predict properties on the Chemicalize site


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