(3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 386235
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S1(=O)(=O)C[C@@H](Nc2c3c(nc(c2)C)cccc3)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C14H16N2O3S/c1-9-6-12(10-4-2-3-5-11(10)15-9)16-13-7-20(18,19)8-14(13)17/h2-6,13-14,17H,7-8H2,1H3,(H,15,16)/t13-,14-/m1/s1
• InChIKey: LYFJVTHQFPVNNM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[(2-methyl-4-quinolinyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9684489
• LogD (pH = 7.4): -1.4318292
• Log P: -0.1751623
• Molar Refractivity: 75.9991 cm^3
• Polarizability: 31.265034 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.49
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2