ChemSpider 2D Image | delgocitinib | C16H18N6O

delgocitinib

  • Molecular FormulaC16H18N6O
  • Average mass310.354 Da
  • Monoisotopic mass310.154205 Da
  • ChemSpider ID59718502

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,6-Diazaspiro[3.4]octane-1-propanenitrile, 3-methyl-β-oxo-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (3S,4R)- [ACD/Index Name]
1263774-59-9 [RN]
3-[(3S,4R)-3-Methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]oct-1-yl]-3-oxopropanenitrile [ACD/IUPAC Name]
3-[(3S,4R)-3-Méthyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]oct-1-yl]-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-[(3S,4R)-3-Methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]oct-1-yl]-3-oxopropannitril [German] [ACD/IUPAC Name]
3-[(3S,4R)-3-methyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
delgocitinib [French] [INN]
delgocitinib [Spanish] [INN]
delgocitinib [INN] [USAN]
delgocitinibum [Latin] [INN]
More...
  • Miscellaneous

    • Chemical Class:

      A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor an d is approved for treatment of atopic dermatitis (AD) in Japan. ChEBI CHEBI:167600

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 220.1±5.0 cm3

Click to predict properties on the Chemicalize site


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