8-fluoro-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline

• ChemBase ID: 619502
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN3O/c1-21-13-6-7-14(21)11-22(10-9-13)18(23)16-8-5-12-3-2-4-15(19)17(12)20-16/h2-5,8,13-14H,6-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: YVOICRRPEAOVDC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5473992
• LogD (pH = 7.4): 1.1887038
• Log P: 2.389856
• Molar Refractivity: 86.4924 cm^3
• Polarizability: 34.236 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.79
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1