ChemSpider 2D Image | (4aS,7aS)-1,4-Bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione | C22H25N3O4

(4aS,7aS)-1,4-Bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID35034131

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,7aS)-1,4-Bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazin-2,3-dion [German] [ACD/IUPAC Name]
(4aS,7aS)-1,4-Bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione [ACD/IUPAC Name]
(4aS,7aS)-1,4-Bis[3-(hydroxyméthyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione [French] [ACD/IUPAC Name]
1H-Pyrrolo[3,4-b]pyrazine-2,3-dione, hexahydro-1,4-bis[[3-(hydroxymethyl)phenyl]methyl]-, (4aS,7aS)- [ACD/Index Name]
NI8

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.4±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 93 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 296.1±3.0 cm3

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