ChemSpider 2D Image | (3R,6R,9aR)-2,2-Dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide | C25H32N6O3S

(3R,6R,9aR)-2,2-Dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide

  • Molecular FormulaC25H32N6O3S
  • Average mass496.625 Da
  • Monoisotopic mass496.225647 Da
  • ChemSpider ID25059079
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,6R,9aR)-2,2-Dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3R,6R,9aR)-2,2-Dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3R,6R,9aR)-2,2-Diméthyl-6-[(N-méthyl-L-alanyl)amino]-N-(3-méthyl-1-phényl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]azepine-3-carboxamide, 2,3,5,6,9,9a-hexahydro-2,2-dimethyl-6-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-, (3R,6R,9aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 773.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.6±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 137.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 58.84
Polar Surface Area: 134 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 368.3±7.0 cm3

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