ChemSpider 2D Image | (3aS,4R,8R,8aS)-5,7-Dibenzyl-4,8-bis[3-(dimethylamino)benzyl]-2,2-dimethylhexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one | C40H48N4O3

(3aS,4R,8R,8aS)-5,7-Dibenzyl-4,8-bis[3-(dimethylamino)benzyl]-2,2-dimethylhexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

  • Molecular FormulaC40H48N4O3
  • Average mass632.834 Da
  • Monoisotopic mass632.372620 Da
  • ChemSpider ID8921930

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,8R,8aS)-5,7-Dibenzyl-4,8-bis[3-(dimethylamino)benzyl]-2,2-dimethylhexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-on [German] [ACD/IUPAC Name]
(3aS,4R,8R,8aS)-5,7-Dibenzyl-4,8-bis[3-(dimethylamino)benzyl]-2,2-dimethylhexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one [ACD/IUPAC Name]
(3aS,4R,8R,8aS)-5,7-Dibenzyl-4,8-bis[3-(diméthylamino)benzyl]-2,2-diméthylhexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazépin-6-one [French] [ACD/IUPAC Name]
6H-1,3-Dioxolo[4,5-e][1,3]diazepin-6-one, 4,8-bis[[3-(dimethylamino)phenyl]methyl]hexahydro-2,2-dimethyl-5,7-bis(phenylmethyl)-, (3aS,4R,8R,8aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 772.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 421.1±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 190.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.89
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 207000.48
ACD/KOC (pH 5.5): 188926.88
ACD/LogD (pH 7.4): 7.62
ACD/BCF (pH 7.4): 363292.94
ACD/KOC (pH 7.4): 331573.13
Polar Surface Area: 48 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 546.7±3.0 cm3

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