1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase ID: 447503
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCn1cc(C(=O)N2[C@@H]3CNC(=O)C[C@H]2CC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-3-22-10-15(17(25)14-7-4-11(2)21-18(14)22)19(26)23-12-5-6-13(23)9-20-16(24)8-12/h4,7,10,12-13H,3,5-6,8-9H2,1-2H3,(H,20,24)/t12-,13+/m1/s1
• InChIKey: IBDATFSLPUTUMG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC Traditional name: 1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,8-naphthyridin-4-one
• Synonyms: 1-ethyl-7-methyl-3-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-1,8-naphthyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.298076
• LogD (pH = 7.4): 0.36311707
• Log P: 0.36401436
• Molar Refractivity: 96.8554 cm^3
• Polarizability: 36.35408 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.34
• LOG S: -1.95
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2