4-(benzyloxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]butanamide

• ChemBase ID: 676589
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)CCCOCc1ccccc1
• InChI: InChI=1S/C15H21NO5S/c17-14-11-22(19,20)10-13(14)16-15(18)7-4-8-21-9-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,16,18)/t13-,14-/m1/s1
• InChIKey: LWYZWHRSOJJEIT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6407979
• LogD (pH = 7.4): -0.64079845
• Log P: -0.6407978
• Molar Refractivity: 81.1175 cm^3
• Polarizability: 32.92744 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -1.18
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7