ChemSpider 2D Image | (2S,3aS,4S,5S)-2,5-Diphenyl-4-{[4-(3-phenylpropyl)-1-piperidinyl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazole | C33H40N2O

(2S,3aS,4S,5S)-2,5-Diphenyl-4-{[4-(3-phenylpropyl)-1-piperidinyl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazole

  • Molecular FormulaC33H40N2O
  • Average mass480.684 Da
  • Monoisotopic mass480.314056 Da
  • ChemSpider ID23230825

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3aS,4S,5S)-2,5-Diphenyl-4-{[4-(3-phenylpropyl)-1-piperidinyl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazol [German] [ACD/IUPAC Name]
(2S,3aS,4S,5S)-2,5-Diphenyl-4-{[4-(3-phenylpropyl)-1-piperidinyl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazole [ACD/IUPAC Name]
(2S,3aS,4S,5S)-2,5-Diphényl-4-{[4-(3-phénylpropyl)-1-pipéridinyl]méthyl}hexahydropyrrolo[1,2-b][1,2]oxazole [French] [ACD/IUPAC Name]
(2S,3aS,4S,5S)-2,5-diphenyl-4-{[4-(3-phenylpropyl)piperidin-1-yl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazole
Pyrrolo[1,2-b]isoxazole, hexahydro-2,5-diphenyl-4-[[4-(3-phenylpropyl)-1-piperidinyl]methyl]-, (2S,3aS,4S,5S)- [ACD/Index Name]
(2S,3aS,4S,5S)-2,5-Diphenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-hexahydro-pyrrolo[1,2-b]isoxazole
CHEMBL350763
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL350763/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 155.6±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 47.67
ACD/KOC (pH 5.5): 74.30
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 316.64
ACD/KOC (pH 7.4): 493.55
Polar Surface Area: 16 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 418.4±5.0 cm3

Click to predict properties on the Chemicalize site


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