3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 777548
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)C1CCSC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)C1CSCC1
• InChI: InChI=1S/C21H24N2O2S/c1-14(24)15-4-3-5-16(10-15)19-11-17-12-23(18-7-9-26-13-18)8-6-20(17)22(2)21(19)25/h3-5,10-11,18H,6-9,12-13H2,1-2H3
• InChIKey: OVDMPHVDLBEMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-acetylphenyl)-1-methyl-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.45
• Polar Surface Area: 42.31 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.9946575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32920668
• LogD (pH = 7.4): 1.2359413
• Log P: 1.5081025
• Molar Refractivity: 109.289 cm^3
• Polarizability: 41.197964 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3