ChemSpider 2D Image | (1S,2S,5S,6R,7R)-N~2~-[(1R,2R,3S)-2,3-Dimethylcyclohexyl]-N~6~-(4-isopropylphenyl)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide | C31H43N3O5

(1S,2S,5S,6R,7R)-N2-[(1R,2R,3S)-2,3-Dimethylcyclohexyl]-N6-(4-isopropylphenyl)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

  • Molecular FormulaC31H43N3O5
  • Average mass537.690 Da
  • Monoisotopic mass537.320251 Da
  • ChemSpider ID62334528

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6R,7R)-N2-[(1R,2R,3S)-2,3-Dimethylcyclohexyl]-N6-(4-isopropylphenyl)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-2,6-dicarboxamid [German] [ACD/IUPAC Name]
(1S,2S,5S,6R,7R)-N2-[(1R,2R,3S)-2,3-Dimethylcyclohexyl]-N6-(4-isopropylphenyl)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide [ACD/IUPAC Name]
(1S,2S,5S,6R,7R)-N2-[(1R,2R,3S)-2,3-Diméthylcyclohexyl]-N6-(4-isopropylphényl)-3-(3-méthoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]déc-8-ène-2,6-dicarboxamide [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-isoindole-3,7-dicarboxamide, N3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1,2,3,6,7,7a-hexahydro-2-(3-methoxypropyl)-N7-[4-(1-methylethyl)phenyl]-1-oxo-, (3S,3aS,6R,7R,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: 780.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 425.5±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1378.45
ACD/KOC (pH 5.5): 6148.53
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1378.48
ACD/KOC (pH 7.4): 6148.66
Polar Surface Area: 97 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 443.8±5.0 cm3

Click to predict properties on the Chemicalize site


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