4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 392133
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H26FN3O2/c23-16-5-7-18-19(9-21(27)24-20(18)8-16)22(28)26-12-15-4-6-17(13-26)25(11-15)10-14-2-1-3-14/h5,7-9,14-15,17H,1-4,6,10-13H2,(H,24,27)/t15-,17-/m1/s1
• InChIKey: WQWHHIFLGLYRTG-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-fluoro-1H-quinolin-2-one
• Synonyms: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-7-fluoroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8403111
• LogD (pH = 7.4): 0.5278974
• Log P: 2.5136926
• Molar Refractivity: 107.5249 cm^3
• Polarizability: 40.302475 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.53
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3