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

• ChemBase ID: 370904
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H24FN3O2/c22-15-4-6-19-17(7-15)18(8-20(26)23-19)21(27)25-11-14-3-5-16(12-25)24(10-14)9-13-1-2-13/h4,6-8,13-14,16H,1-3,5,9-12H2,(H,23,26)/t14-,16-/m1/s1
• InChIKey: ALNLLQVGCDSLGI-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2035253
• LogD (pH = 7.4): 0.30924225
• Log P: 2.069124
• Molar Refractivity: 102.9239 cm^3
• Polarizability: 38.466614 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: 2.48
• LOG S: -4.01
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3