(3S,4S)-1-(azepane-1-sulfonyl)piperidine-3,4-diol

• ChemBase ID: 597022
• Molecular Formular: C11H22N2O4S
• Molecular Mass: 278.36838
• Monoisotopic Mass: 278.13002819
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)O)O)N1CCCCCC1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C11H22N2O4S/c14-10-5-8-13(9-11(10)15)18(16,17)12-6-3-1-2-4-7-12/h10-11,14-15H,1-9H2/t10-,11-/m0/s1
• InChIKey: XCXBMUBJFBFRTR-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(azepane-1-sulfonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(azepane-1-sulfonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(azepan-1-ylsulfonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.622515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1739007
• LogD (pH = 7.4): -1.1739002
• Log P: -1.1738999
• Molar Refractivity: 67.9928 cm^3
• Polarizability: 27.698893 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.27
• LOG S: -1.46
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 0