ChemSpider 2D Image | N-[(8S,9aS)-2-(3-Methoxypropyl)-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-methyl-1H-pyrazole-3-carboxamide | C16H25N5O5S

N-[(8S,9aS)-2-(3-Methoxypropyl)-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-methyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC16H25N5O5S
  • Average mass399.465 Da
  • Monoisotopic mass399.157654 Da
  • ChemSpider ID71293528
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H-Pyrazole-3-carboxamide, 1-methyl-N-[(8S,9aS)-octahydro-2-(3-methoxypropyl)-3,3-dioxido-1-oxopyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]- [ACD/Index Name]
N-[(8S,9aS)-2-(3-Méthoxypropyl)-1-oxo-3,3-dioxydooctahydropyrrolo[2,1-d][1,2,5]thiadiazépin-8-yl]-1-méthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
N-[(8S,9aS)-2-(3-Methoxypropyl)-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-methyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[(8S,9aS)-2-(3-Methoxypropyl)-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-methyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-methylpyrazole-3-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.50
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 122 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 266.0±7.0 cm3

Click to predict properties on the Chemicalize site






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