ChemSpider 2D Image | (1'S,3S,4'S,7'R,8'S,11'S)-6'-Ethyl-11'-hydroxy-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.0~4,8~]undec[5]en]-2(1H)-one | C19H22N2O4

(1'S,3S,4'S,7'R,8'S,11'S)-6'-Ethyl-11'-hydroxy-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.04,8]undec[5]en]-2(1H)-one

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID24699199

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1'S,3S,4'S,7'R,8'S,11'S)-6'-Ethyl-11'-hydroxy-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.04,8]undec[5]en]-2(1H)-one [ACD/IUPAC Name]
114027-39-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478744/
Humantenidine
MFCD26406066

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 513.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 264.2±32.9 °C
    Index of Refraction: 1.732
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 8.77
    ACD/KOC (pH 5.5): 81.69
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 89.54
    ACD/KOC (pH 7.4): 834.47
    Polar Surface Area: 71 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 222.5±7.0 cm3

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