1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 376513
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14(24)22-10-15-6-9-18(13-22)23(11-15)12-17-8-7-16-4-3-5-19(25-2)20(16)21-17/h3-5,7-8,15,18H,6,9-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: FKVQXUCJSBORCA-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 2-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.121765256
• LogD (pH = 7.4): 1.4026529
• Log P: 1.6401979
• Molar Refractivity: 96.6057 cm^3
• Polarizability: 39.167553 Å^3
• Polar Surface Area: 45.67 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: 1.53
• LOG S: -2.98
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3