ChemSpider 2D Image | (5s,7s)-2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C21H30N2O2

(5s,7s)-2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

  • Molecular FormulaC21H30N2O2
  • Average mass342.475 Da
  • Monoisotopic mass342.230713 Da
  • ChemSpider ID23719005

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5s,7s)-2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
(5s,7s)-2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
(5s,7s)-2-(4-Isopropoxyphényl)-5-méthyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5-methyl-2-[4-(1-methylethoxy)phenyl]-7-propyl- [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: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 171.75
ACD/KOC (pH 5.5): 1111.87
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.29
ACD/KOC (pH 7.4): 2371.35
Polar Surface Area: 33 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 296.6±5.0 cm3

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