3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 648862
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)nc2c([nH]c1=O)cccc2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H18N4O3/c1-20-9-11-7-6-10(8-14(20)22)21(11)17(24)15-16(23)19-13-5-3-2-4-12(13)18-15/h2-5,10-11H,6-9H2,1H3,(H,19,23)/t10-,11+/m1/s1
• InChIKey: JHLHWLYKSRNKGU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9983015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53816974
• LogD (pH = 7.4): 0.5380671
• Log P: 0.5381712
• Molar Refractivity: 89.6771 cm^3
• Polarizability: 32.77323 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.54
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1