N-benzyl{[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]amino}sulfonamide

• ChemBase ID: 827913
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NS(=O)(=O)NCc1ccccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H20N4O4S/c1-18-10-14(20)19-9-12(7-13(19)15(18)21)17-24(22,23)16-8-11-5-3-2-4-6-11/h2-6,12-13,16-17H,7-10H2,1H3/t12-,13-/m0/s1
• InChIKey: YWMXERJMBXTBSX-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5940647
• LogD (pH = 7.4): -1.5944461
• Log P: -1.5940598
• Molar Refractivity: 86.9909 cm^3
• Polarizability: 34.785023 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.3
• LOG S: -1.97
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3