ChemSpider 2D Image | N~1~-[(4aR,8aS)-6-Isopropyl-8a-methyl-4a,7,8,8a-tetrahydrospiro[1,2,4-benzotrioxine-3,1'-cyclohexan]-4'-yl]-N~4~-(6-methoxy-8-quinolinyl)-1,4-pentanediamine | C31H45N3O4

N1-[(4aR,8aS)-6-Isopropyl-8a-methyl-4a,7,8,8a-tetrahydrospiro[1,2,4-benzotrioxine-3,1'-cyclohexan]-4'-yl]-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID17330584

  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-N1-[(4aR,8aS)-4a,7,8,8a-tetrahydro-8a-methyl-6-(1-methylethyl)spiro[1,2,4-benzotrioxin-3,1'-cyclohexan]-4'-yl]- [ACD/Index Name]
N1-[(4aR,8aS)-6-Isopropyl-8a-methyl-4a,7,8,8a-tetrahydrospiro[1,2,4-benzotrioxine-3,1'-cyclohexan]-4'-yl]-N4-(6-methoxy-8-chinolinyl)-1,4-pentandiamin [German] [ACD/IUPAC Name]
N1-[(4aR,8aS)-6-Isopropyl-8a-méthyl-4a,7,8,8a-tétrahydrospiro[1,2,4-benzotrioxine-3,1'-cyclohexan]-4'-yl]-N4-(6-méthoxy-8-quinoléinyl)-1,4-pentanediamine [French] [ACD/IUPAC Name]
N1-[(4aR,8aS)-6-Isopropyl-8a-methyl-4a,7,8,8a-tetrahydrospiro[1,2,4-benzotrioxine-3,1'-cyclohexan]-4'-yl]-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 352.1±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 151.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 56.27
ACD/KOC (pH 5.5): 81.86
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 187.25
ACD/KOC (pH 7.4): 272.39
Polar Surface Area: 74 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 453.0±5.0 cm3

Click to predict properties on the Chemicalize site


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