1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 762277
• Molecular Formular: C21H27FN2OS
• Molecular Mass: 374.5152832
• Monoisotopic Mass: 374.18281271
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)C(CSC)C
• Canonical SMILES: CSCC(N1CCc2c(C1)cc(c(=O)n2CC)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H27FN2OS/c1-5-24-20-8-9-23(15(3)13-26-4)12-17(20)10-18(21(24)25)16-7-6-14(2)19(22)11-16/h6-7,10-11,15H,5,8-9,12-13H2,1-4H3
• InChIKey: BIAJQXQSJSBPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-methyl-2-(methylthio)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0046391
• LogD (pH = 7.4): 2.774798
• Log P: 3.5355375
• Molar Refractivity: 110.6954 cm^3
• Polarizability: 41.445515 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.42
• LOG S: -4.5
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3