(6S,8As)-2-(Benzylsulfonyl)-N-{[1-(N'-Hydroxycarbamimidoyl)-4-Piperidinyl]Methyl}-4-Oxooctahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide

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Properties Simple | Detailed

Formula C22H32N6O5S
IUPAC Name (2r,6s,8as)-2-benzylsulfonyl-n-[[1-[(z)-n'-hydroxycarbamimidoyl]-4-piperidyl]methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
Molecular Mass 492.592 g·mol−1
Heat of Formation -649.8 ± 16.7 kJ·mol−1
Dipole Moment 6.85 ± 1.08 D
Volume 564.22 Å 3
Surface Area 476.11 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,8as)-n-[[1-(aminocarbohydroximoyl)-4-piperidyl]methyl]-2-(benzylsulfonyl)-4-keto-1,3,6,7,8,8a-hexahydropyrrolo[1,5-a]pyrazine-6-carboxamide
  • (6s,8as)-n-[[1-(n'-hydroxycarbamimidoyl)-4-piperidyl]methyl]-4-oxo-2-(phenylmethylsulfonyl)-1,3,6,7,8,8a-hexahydropyrrolo[5,1-f]pyrazine-6-carboxamide
  • (6s,8as)-n-[[1-(n'-hydroxycarbamimidoyl)piperidin-4-yl]methyl]-4-oxo-2-(phenylmethylsulfonyl)-1,3,6,7,8,8a-hexahydropyrrolo[5,1-f]pyrazine-6-carboxamide
  • (6s,8as)-n-[[1-[(e)-amino-hydroxyiminomethyl]-4-piperidinyl]methyl]-4-oxo-2-(phenylmethylsulfonyl)-1,3,6,7,8,8a-hexahydropyrrolo[5,1-f]pyrazine-6-carboxamide
  • 4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(n-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide
  • bli
InChIKey DHTSUHWLPAEEQB-OALUTQOASA-N
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