1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 476314
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)Cn2c(=O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C21H24FN3O2/c22-18-7-4-16(5-8-18)11-23-12-17-6-9-19(14-23)25(13-17)21(27)15-24-10-2-1-3-20(24)26/h1-5,7-8,10,17,19H,6,9,11-15H2/t17-,19+/m0/s1
• InChIKey: ZWJKICCSTGHIPK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.245743
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8289533
• LogD (pH = 7.4): 0.93577814
• Log P: 1.6433116
• Molar Refractivity: 103.3427 cm^3
• Polarizability: 38.88854 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -3.36
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4