(1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 637557
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)Nc2c3c(cc(c2)OC)cccn3)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: COc1cc(NC(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3)c2c(c1)cccn2
• InChI: InChI=1S/C18H20N4O3/c1-25-14-7-11-3-2-6-19-16(11)15(8-14)21-18(24)22-9-12-4-5-13(10-22)20-17(12)23/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,20,23)(H,21,24)/t12-,13+/m1/s1
• InChIKey: IXTWSJQSTWLXTL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5S*)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.85432035
• LogD (pH = 7.4): 0.85865474
• Log P: 0.85873985
• Molar Refractivity: 92.4236 cm^3
• Polarizability: 36.279984 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.551446
• H Acceptors: 4