(3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 619181
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCOCC1)CN(C2)c1nccnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1cnccn1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c22-15(12-1-5-25-6-2-12)21-9-13-8-20(14-7-18-3-4-19-14)10-17(13,11-21)16(23)24/h3-4,7,12-13H,1-2,5-6,8-11H2,(H,23,24)/t13-,17-/m1/s1
• InChIKey: XYDXIRODFODWEU-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(oxane-4-carbonyl)-5-(pyrazin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-pyrazinyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8146412
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5492837
• LogD (pH = 7.4): -4.1134534
• Log P: -0.9520084
• Molar Refractivity: 89.1778 cm^3
• Polarizability: 33.954662 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.55
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3