ChemSpider 2D Image | (3S,6S,9aS)-6-[(Benzylsulfonyl)amino]-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C23H34N6O5S

(3S,6S,9aS)-6-[(Benzylsulfonyl)amino]-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

  • Molecular FormulaC23H34N6O5S
  • Average mass506.618 Da
  • Monoisotopic mass506.231140 Da
  • ChemSpider ID25048807

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,6S,9aS)-6-[(Benzylsulfonyl)amino]-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,9aS)-6-[(Benzylsulfonyl)amino]-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,9aS)-6-[(Benzylsulfonyl)amino]-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-pipéridinyl]-5-oxooctahydro-1H-pyrrolo[1,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, N-[(3S)-1-(aminoiminomethyl)-2-hydroxy-3-piperidinyl]octahydro-5-oxo-6-[[(phenylmethyl)sulfonyl]amino]-, (3S,6S,9aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 325.0±7.0 cm3

Click to predict properties on the Chemicalize site


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