3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 688878
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[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)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c21-13-5-9-7-20(8-10(9)6-14(13)22)17(24)15-16(23)19-12-4-2-1-3-11(12)18-15/h1-4,9-10,13-14,21-22H,5-8H2,(H,19,23)/t9-,10+,13+,14-
• InChIKey: SZSCGKLCGFTDLG-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07151004
• LogD (pH = 7.4): -0.07161276
• Log P: -0.07150865
• Molar Refractivity: 89.2801 cm^3
• Polarizability: 32.819035 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.03
• LOG S: -2.03
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 1