3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 642065
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H21NO5S/c18-12-3-5-17(10-13(12)19)16(20)4-8-23-11-1-2-14-15(9-11)22-7-6-21-14/h1-2,9,12-13,18-19H,3-8,10H2/t12-,13-/m0/s1
• InChIKey: VPLNSXLZINASIM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0060120807
• LogD (pH = 7.4): -0.0060122577
• Log P: -0.006012011
• Molar Refractivity: 87.0445 cm^3
• Polarizability: 34.19173 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.69
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4