(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(quinoxalin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 850380
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)c1nc2c(nc1)cccc2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C18H18N4O3/c1-2-7-21-10-18(17(24)25)11-22(9-12(18)16(21)23)15-8-19-13-5-3-4-6-14(13)20-15/h2-6,8,12H,1,7,9-11H2,(H,24,25)/t12-,18+/m0/s1
• InChIKey: JEINJKZYZXWQCB-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(quinoxalin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(quinoxalin-2-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-1-oxo-5-quinoxalin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0520935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17989774
• LogD (pH = 7.4): -1.8282772
• Log P: 1.065559
• Molar Refractivity: 90.698 cm^3
• Polarizability: 35.631645 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.08
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4