ChemSpider 2D Image | (3R,5S)-3-Methyl-5-{(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]propyl}dihydro-2(3H)-furanone | C17H29NO2

(3R,5S)-3-Methyl-5-{(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]propyl}dihydro-2(3H)-furanone

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID24627854
  • defined stereocentres - 5 of 5 defined stereocentres


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(3R,5S)-3-Methyl-5-{(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]propyl}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,5S)-3-Methyl-5-{(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]propyl}dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,5S)-3-Méthyl-5-{(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azépin-9-yl]propyl}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3-methyl-5-[(2R)-2-[(9R,9aS)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]propyl]-, (3R,5S)- [ACD/Index Name]
stemaphylline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 411.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 139.9±12.1 °C
Index of Refraction: 1.518
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 30 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 265.0±5.0 cm3

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