(1S,6R)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 489340
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1cc2[nH]c(=O)cc(c2cc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C18H20N4O3/c1-10-6-17(24)21-15-7-11(2-5-14(10)15)20-18(25)22-12-3-4-13(22)9-19-16(23)8-12/h2,5-7,12-13H,3-4,8-9H2,1H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13+/m1/s1
• InChIKey: YLMTVSJWQJLLSU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9782505
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.73359
• LogD (pH = 7.4): 0.733589
• Log P: 0.73359007
• Molar Refractivity: 95.3096 cm^3
• Polarizability: 34.843006 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.25
• LOG S: -2.78
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1