ChemSpider 2D Image | (3aR,5R,7aS)-7-[(2-Cyanobenzyl)oxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide | C29H36FN3O5

(3aR,5R,7aS)-7-[(2-Cyanobenzyl)oxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC29H36FN3O5
  • Average mass525.612 Da
  • Monoisotopic mass525.263916 Da
  • ChemSpider ID29264243

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3aR,5R,7aS)-7-[(2-Cyanbenzyl)oxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorbenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
(3aR,5R,7aS)-7-[(2-Cyanobenzyl)oxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
(3aR,5R,7aS)-7-[(2-Cyanobenzyl)oxy]-N-[2-(diméthylamino)éthyl]-5-[(4-fluorobenzyl)oxy]-2,2-diméthylhexahydro-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxamide, 7-[(2-cyanophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]hexahydro-2,2-dimethyl-, (3aR,5R,7aS)- [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: 663.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 15.79
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 141.35
ACD/KOC (pH 7.4): 800.40
Polar Surface Area: 93 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 423.9±5.0 cm3

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