2-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 825261
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H23N3O3S2/c16-23(20,21)12-2-11-22-13(12)14(19)18-9-1-3-15(6-10-18)4-7-17-8-5-15/h2,11,17H,1,3-10H2,(H2,16,20,21)
• InChIKey: IYOMNDFYUWYVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}thiophene-3-sulfonamide
• Synonyms: 2-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.971687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6796927
• LogD (pH = 7.4): -1.8926923
• Log P: -0.4161704
• Molar Refractivity: 90.9745 cm^3
• Polarizability: 35.69084 Å^3
• Polar Surface Area: 92.5 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: 0.05
• LOG S: -3.16
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2