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Search term: QPAQZVPVDCXNCF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one | C32H44N2O3

(3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

  • Molecular FormulaC32H44N2O3
  • Average mass504.703 Da
  • Monoisotopic mass504.335205 Da
  • ChemSpider ID30821296

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-on [German] [ACD/IUPAC Name]
(3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one [ACD/IUPAC Name]
(3S)-3-[(1R)-2-{[(4S)-6-Éthyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyéthyl]-4-azabicyclo[11.3.1]heptadéca-1(17),13,15-trién-5-one [French] [ACD/IUPAC Name]
4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, 3-[(1R)-2-[[(4S)-6-ethyl-3,4-dihydrospiro[2H-1-benzopyran-2,1'-cyclobutan]-4-yl]amino]-1-hydroxyethyl]-, (3S)- [ACD/Index Name]
1QT

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

Density: 1.2±0.1 g/cm3
Boiling Point: 730.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 148.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 89.64
ACD/KOC (pH 5.5): 163.54
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 4431.71
ACD/KOC (pH 7.4): 8085.07
Polar Surface Area: 71 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 434.7±5.0 cm3

Click to predict properties on the Chemicalize site


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