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

• ChemBase ID: 678387
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(cnc2C)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-4-5-19-8-16(15(22)23)9-20(7-12(16)14(19)21)13-11(3)17-6-10(2)18-13/h4,6,12H,1,5,7-9H2,2-3H3,(H,22,23)/t12-,16+/m0/s1
• InChIKey: KZBXPUJARWOHEW-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9532642
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.743607
• LogD (pH = 7.4): -3.3649857
• Log P: -0.36683485
• Molar Refractivity: 84.1748 cm^3
• Polarizability: 31.708084 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: 0.97
• LOG S: -2.33
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4