5-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]quinoxaline

• ChemBase ID: 695766
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)c1c2nccnc2ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C23H23N3O2/c1-28-19-9-5-15(6-10-19)16-13-17-7-8-18(14-16)26(17)23(27)20-3-2-4-21-22(20)25-12-11-24-21/h2-6,9-12,16-18H,7-8,13-14H2,1H3/t16-,17+,18-
• InChIKey: JMXNUQSCCQGXBG-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]quinoxaline
• Synonyms: 5-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2359166
• LogD (pH = 7.4): 3.2359202
• Log P: 3.2359204
• Molar Refractivity: 106.4524 cm^3
• Polarizability: 42.449337 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.31
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3