ChemSpider 2D Image | Methyl (3S,4aS)-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-1-(2-furylmethyl)-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate | C26H35N3O7

Methyl (3S,4aS)-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-1-(2-furylmethyl)-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate

  • Molecular FormulaC26H35N3O7
  • Average mass501.572 Da
  • Monoisotopic mass501.247498 Da
  • ChemSpider ID29407793

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aS)-3-{2-[4-(Éthoxycarbonyl)-1-pipérazinyl]-2-oxoéthyl}-1-(2-furylméthyl)-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Cyclohepta[b]pyridine-4a-carboxylic acid, 3-[2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl]-1-(2-furanylmethyl)-1,2,3,4,5,6,7,8-octahydro-2-oxo-, methyl ester, (3S,4aS)- [ACD/Index Name]
Methyl (3S,4aS)-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-1-(2-furylmethyl)-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4aS)-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-1-(2-furylmethyl)-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridin-4a-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.6±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.49
ACD/KOC (pH 5.5): 1891.19
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.49
ACD/KOC (pH 7.4): 1891.20
Polar Surface Area: 110 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 387.4±5.0 cm3

Click to predict properties on the Chemicalize site


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