2-(2H-1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]acetamide

• ChemBase ID: 698824
• Molecular Formular: C14H17NO6S
• Molecular Mass: 327.35288
• Monoisotopic Mass: 327.07765827
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17NO6S/c1-19-13-7-22(17,18)6-10(13)15-14(16)5-9-2-3-11-12(4-9)21-8-20-11/h2-4,10,13H,5-8H2,1H3,(H,15,16)/t10-,13-/m1/s1
• InChIKey: LKGSRUQUKFYGJI-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61612356
• LogD (pH = 7.4): -0.6161252
• Log P: -0.61612356
• Molar Refractivity: 75.8371 cm^3
• Polarizability: 31.16682 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.66
• LOG S: -1.02
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 4