3-({[7-fluoro-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 835535
• Molecular Formular: C18H23FN2O3S
• Molecular Mass: 366.4502232
• Monoisotopic Mass: 366.14134183
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CS(=O)(=O)CC1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(CNC2CCS(=O)(=O)C2)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C18H23FN2O3S/c1-12(2)10-21-17-8-15(19)4-3-13(17)7-14(18(21)22)9-20-16-5-6-25(23,24)11-16/h3-4,7-8,12,16,20H,5-6,9-11H2,1-2H3
• InChIKey: YANNUMICHUGCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[7-fluoro-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[7-fluoro-1-(2-methylpropyl)-2-oxoquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-fluoro-1-isobutyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89296687
• LogD (pH = 7.4): 0.7260033
• Log P: 1.068775
• Molar Refractivity: 95.4706 cm^3
• Polarizability: 37.389675 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.29
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4