ChemSpider 2D Image | (6S,8aS)-N-{[1-(N-Hydroxycarbamimidoyl)-4-piperidinyl]methyl}-4-oxo-2-[(2-phenylethyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine-6-carboxamide | C23H34N6O5S

(6S,8aS)-N-{[1-(N-Hydroxycarbamimidoyl)-4-piperidinyl]methyl}-4-oxo-2-[(2-phenylethyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine-6-carboxamide

  • Molecular FormulaC23H34N6O5S
  • Average mass506.618 Da
  • Monoisotopic mass506.231140 Da
  • ChemSpider ID23116276

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,8aS)-N-{[1-(N-Hydroxycarbamimidoyl)-4-piperidinyl]methyl}-4-oxo-2-[(2-phenylethyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazin-6-carboxamid [German] [ACD/IUPAC Name]
(6S,8aS)-N-{[1-(N-Hydroxycarbamimidoyl)-4-piperidinyl]methyl}-4-oxo-2-[(2-phenylethyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine-6-carboxamide [ACD/IUPAC Name]
(6S,8aS)-N-{[1-(N-Hydroxycarbamimidoyl)-4-pipéridinyl]méthyl}-4-oxo-2-[(2-phényléthyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine-6-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-6-carboxamide, octahydro-N-[[1-[(hydroxyamino)iminomethyl]-4-piperidinyl]methyl]-4-oxo-2-[(2-phenylethyl)sulfonyl]-, (6S,8aS)- [ACD/Index Name]
(6S,8aS)-4-Oxo-2-(2-phenyl-ethanesulfonyl)-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(N-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide
(6S,8aS)-N-{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxo-2-[(2-phenylethyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CHEMBL278919
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL278919/

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: 1.697
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 339.0±7.0 cm3

Click to predict properties on the Chemicalize site


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