ChemSpider 2D Image | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE | C24H27F3N4O

4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE

  • Molecular FormulaC24H27F3N4O
  • Average mass444.493 Da
  • Monoisotopic mass444.213684 Da
  • ChemSpider ID25060827

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3aS,4R,8aS,8bR)-4-[4-(Diaminomethyl)phenyl]-1-(difluormethyl)-2-(4-fluorbenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-on [German] [ACD/IUPAC Name]
(1S,3aS,4R,8aS,8bR)-4-[4-(Diaminomethyl)phenyl]-1-(difluoromethyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one [ACD/IUPAC Name]
(1S,3aS,4R,8aS,8bR)-4-[4-(Diaminométhyl)phényl]-1-(difluorométhyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one [French] [ACD/IUPAC Name]
4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE
Pyrrolo[3,4-a]pyrrolizin-3(2H)-one, 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]octahydro-, (1S,3aS,4R,8aS,8bR)- [ACD/Index Name]
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-octahydropyrrolo[3,4-a]pyrrolizin-3-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.3±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 76 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 324.4±5.0 cm3

Click to predict properties on the Chemicalize site


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