ChemSpider 2D Image | 3-({[(7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione | C17H21N5O7S2

3-({[(7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione

  • Molecular FormulaC17H21N5O7S2
  • Average mass471.508 Da
  • Monoisotopic mass471.088226 Da
  • ChemSpider ID23209149

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1,2,4-Triazine-5,6-dione, 1,2-dihydro-3-[[[(7S)-7-methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-2-methyl- [ACD/Index Name]
3-({[(7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazin-5,6-dion [German] [ACD/IUPAC Name]
3-({[(7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione [ACD/IUPAC Name]
3-({[(7S)-7-methoxy-5,5-dioxido-8-oxo-2-(pyrrolidin-1-ylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione
3-({[(7S)-7-Méthoxy-8-oxo-5,5-dioxydo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}sulfanyl)-2-méthyl-1,2-dihydro-1,2,4-triazine-5,6-dione [French] [ACD/IUPAC Name]
(S)-3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-7-methoxy-5,5-dioxo-2-(pyrrolidine-1-carbonyl)-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-en-8-one

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.785
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 82.4±7.0 dyne/cm
Molar Volume: 262.5±7.0 cm3

Click to predict properties on the Chemicalize site


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