3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 322441
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2cc(c(cc2)F)C)c(=O)n(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1F)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C22H25FN2O2/c1-13-10-15(5-9-20(13)23)16-11-17-6-7-18(12-16)25(17)22(27)19-8-4-14(2)24(3)21(19)26/h4-5,8-10,16-18H,6-7,11-12H2,1-3H3/t16-,17+,18-
• InChIKey: BMIUQMRNVLEWIR-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethylpyridin-2-one
• Synonyms: 3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1229062
• LogD (pH = 7.4): 3.1229074
• Log P: 3.1229074
• Molar Refractivity: 105.3756 cm^3
• Polarizability: 39.124634 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -4.4
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2