2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 718317
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N3O3/c1-20-10-12-7-6-11(8-17(20)23)21(12)18(24)15-9-16(22)13-4-2-3-5-14(13)19-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,22)/t11-,12+/m1/s1
• InChIKey: DEFDCCTVRPQJCI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.261839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92645675
• LogD (pH = 7.4): 0.87420076
• Log P: 0.9271782
• Molar Refractivity: 91.2516 cm^3
• Polarizability: 33.62854 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.7
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1