3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 233079
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(N2C3CC(C2)(CC(C3)(C)C)C)nc2c([nH]c1=O)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2nc1N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C18H23N3O/c1-17(2)8-12-9-18(3,10-17)11-21(12)15-16(22)20-14-7-5-4-6-13(14)19-15/h4-7,12H,8-11H2,1-3H3,(H,20,22)
• InChIKey: SIHAQNJUPWOXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1H-quinoxalin-2-one
• Synonyms: 3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD08273529
• PubChem SID: 164288989
• PubChem CID: 3385711

CALCULATED PROPERTIES

• Acid pKa: 11.051401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1325133
• LogD (pH = 7.4): 3.1324227
• Log P: 3.1325147
• Molar Refractivity: 89.9921 cm^3
• Polarizability: 33.276955 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%