(3aR,5S,6S,7aS)-2-(quinoxalin-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 430528
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H19N3O2/c20-14-5-10-8-19(9-11(10)6-15(14)21)16-7-17-12-3-1-2-4-13(12)18-16/h1-4,7,10-11,14-15,20-21H,5-6,8-9H2/t10-,11+,14-,15-/m0/s1
• InChIKey: UOGAFBANKYCDOA-JLUCKKNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(quinoxalin-2-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(quinoxalin-2-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(2-quinoxalinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1002302
• LogD (pH = 7.4): 1.1011009
• Log P: 1.1011121
• Molar Refractivity: 79.1075 cm^3
• Polarizability: 31.700663 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -1.18
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1