N-(3-{3,9-diazaspiro[5.6]dodecane-9-sulfonyl}phenyl)acetamide

• ChemBase ID: 683879
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCC2(CCC1)CCNCC2)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H27N3O3S/c1-15(22)20-16-4-2-5-17(14-16)25(23,24)21-12-3-6-18(9-13-21)7-10-19-11-8-18/h2,4-5,14,19H,3,6-13H2,1H3,(H,20,22)
• InChIKey: YLOOGADJOPIHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3,9-diazaspiro[5.6]dodecane-9-sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{3,9-diazaspiro[5.6]dodecane-9-sulfonyl}phenyl)acetamide
• Synonyms: N-[3-(3,9-diazaspiro[5.6]dodec-9-ylsulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2245493
• LogD (pH = 7.4): -1.7513901
• Log P: 1.0063958
• Molar Refractivity: 99.8692 cm^3
• Polarizability: 38.975773 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.86
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2