(E)-N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylethene-1-sulfonamide

• ChemBase ID: 386010
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c19-14-9-16-15(20)13-8-12(10-18(13)14)17-23(21,22)7-6-11-4-2-1-3-5-11/h1-7,12-13,17H,8-10H2,(H,16,20)/b7-6+/t12-,13-/m0/s1
• InChIKey: UUZLRGOASBHHGO-XKZLPGLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylethene-1-sulfonamide
• IUPAC Traditional name: (E)-N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylethenesulfonamide
• Synonyms: (E)-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-phenylethylenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97435135
• LogD (pH = 7.4): -0.9749427
• Log P: -0.97434384
• Molar Refractivity: 83.7357 cm^3
• Polarizability: 33.077404 Å^3
• Polar Surface Area: 95.58 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: -1.22
• LOG S: -1.91
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3