6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 556870
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C17H19N3O4/c1-24-14-10-2-3-11(14)8-20(7-10)17(23)9-4-5-12-13(6-9)19-16(22)15(21)18-12/h4-6,10-11,14H,2-3,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,11+,14+
• InChIKey: JRORRDAQZKUILH-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38569376
• LogD (pH = 7.4): 0.3847395
• Log P: 0.38570616
• Molar Refractivity: 89.3131 cm^3
• Polarizability: 32.555218 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.38
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 2