N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 851422
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C17H20N2O4S/c1-10-5-4-6-12-13(7-11(2)18-16(10)12)17(21)19(3)14-8-24(22,23)9-15(14)20/h4-7,14-15,20H,8-9H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WQVOGFHQKFYXTA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,2,8-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15965678
• LogD (pH = 7.4): 0.16342491
• Log P: 0.16347338
• Molar Refractivity: 89.7183 cm^3
• Polarizability: 36.58932 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.7
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2