ChemSpider 2D Image | (2S,9S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadec-7-ene-3-carbothioamide | C23H29N3O2S

(2S,9S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID58803646

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,9S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-carbothioamid [German] [ACD/IUPAC Name]
(2S,9S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide [ACD/IUPAC Name]
(2S,9S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatétracyclo[7.7.1.02,7.010,15]heptadéc-7-ène-3-carbothioamide [French] [ACD/IUPAC Name]
6,13-Methano-2H-dipyrido[1,2-a:3',2'-e]azocine-1(8H)-carbothioamide, N-1,3-benzodioxol-5-yl-3,4,6,6a,7,9,10,12,13,13a-decahydro-, (6S,6aR,13aS)- [ACD/Index Name]
(6S,6aR,13R,13aS)-N-(benzo[d][1,3]dioxol-5-yl)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1-carbothioamide
956729-17-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.20
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 9.44
    ACD/KOC (pH 7.4): 47.29
    Polar Surface Area: 69 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 306.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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