(3aS,6aS)-2-(oxan-4-yl)-5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 599025
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@@]12([C@H](CN(C1)c1nccnc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)c1nccnc1)C1CCOCC1
• InChI: InChI=1S/C16H22N4O3/c21-15(22)16-10-19(13-1-5-23-6-2-13)8-12(16)9-20(11-16)14-7-17-3-4-18-14/h3-4,7,12-13H,1-2,5-6,8-11H2,(H,21,22)/t12-,16-/m0/s1
• InChIKey: DRBRJZLDJLVFQI-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.985797
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.27351
• LogD (pH = 7.4): -3.2724888
• Log P: -3.2724636
• Molar Refractivity: 84.6314 cm^3
• Polarizability: 32.372265 Å^3
• Polar Surface Area: 78.79 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: 1.71
• LOG S: -5.05
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3