ChemSpider 2D Image | (3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one | C31H42N2O3

(3S)-3-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one

  • Molecular FormulaC31H42N2O3
  • Average mass490.677 Da
  • Monoisotopic mass490.319550 Da
  • ChemSpider ID30821295

  • 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[10.3.1]hexadeca-1(16),12,14-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[10.3.1]hexadeca-1(16),12,14-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[10.3.1]hexadéca-1(16),12,14-trién-5-one [French] [ACD/IUPAC Name]
4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-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]
1R8

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 33.20
ACD/KOC (pH 5.5): 80.52
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1644.17
ACD/KOC (pH 7.4): 3987.71
Polar Surface Area: 71 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 418.6±5.0 cm3

Click to predict properties on the Chemicalize site


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