ChemSpider 2D Image | Setrobuvir | C25H25FN4O6S2

Setrobuvir

  • Molecular FormulaC25H25FN4O6S2
  • Average mass560.618 Da
  • Monoisotopic mass560.119934 Da
  • ChemSpider ID24680206
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1071517-39-9 [RN]
Methanesulfonamide, N-[3-[(4aR,5S,8R,8aS)-1-[(4-fluorophenyl)methyl]-1,2,4a,5,6,7,8,8a-octahydro-4-hydroxy-2-oxo-5,8-methanoquinolin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[(1R,2S,7R,8S)-3-(4-Fluorbenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-[(1R,2S,7R,8S)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[(1R,2S,7R,8S)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undéc-5-én-5-yl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
setrobuvir [Spanish] [INN]
sétrobuvir [French] [INN]
setrobuvirum [Latin] [INN]
T5B2GI8F84
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9524 [DBID]
ANA598 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.7±0.1 g/cm3
    Boiling Point: 807.4±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 123.1±3.0 kJ/mol
    Flash Point: 442.1±37.1 °C
    Index of Refraction: 1.780
    Molar Refractivity: 136.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 2.31
    ACD/KOC (pH 5.5): 37.72
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 162 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 72.8±7.0 dyne/cm
    Molar Volume: 325.4±7.0 cm3

    Click to predict properties on the Chemicalize site






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