1-[(3aS,6aS)-5-(quinoxalin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]ethan-1-one

• ChemBase ID: 620846
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1([C@@H]2CN(c3nc4c(nc3)cccc4)C[C@@H]2CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CC[C@@H]2[C@H]1CN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H18N4O/c1-11(21)20-7-6-12-9-19(10-15(12)20)16-8-17-13-4-2-3-5-14(13)18-16/h2-5,8,12,15H,6-7,9-10H2,1H3/t12-,15+/m0/s1
• InChIKey: YUUFUNBKDHNLTI-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-(quinoxalin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-(quinoxalin-2-yl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
• Synonyms: 2-[(3aS,6aS)-1-acetylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2002531
• LogD (pH = 7.4): 1.2011003
• Log P: 1.2011112
• Molar Refractivity: 79.7342 cm^3
• Polarizability: 31.673239 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.09
• LOG S: -2.65
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1