1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 635854
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H23N3O2/c24-19(23-10-14-12-5-6-13(9-12)15(14)11-23)8-7-18-20(25)22-17-4-2-1-3-16(17)21-18/h1-4,12-15H,5-11H2,(H,22,25)/t12-,13+,14-,15+
• InChIKey: NKGGBPPFHJYDQN-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4134963
• LogD (pH = 7.4): 2.4134126
• Log P: 2.4135113
• Molar Refractivity: 93.4232 cm^3
• Polarizability: 37.781914 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.62
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3