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

• ChemBase ID: 536734
• 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)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H19N3O3/c1-20-10-13-7-6-12(9-16(20)22)21(13)18(24)14-8-11-4-2-3-5-15(11)19-17(14)23/h2-5,8,12-13H,6-7,9-10H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: JQIKLCMVOINCQN-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53400683
• LogD (pH = 7.4): 0.5340054
• Log P: 0.5340072
• Molar Refractivity: 90.2811 cm^3
• Polarizability: 33.706352 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: 0.08
• LOG S: -2.95
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1