2-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 667968
• Molecular Formular: C12H15N3O5S2
• Molecular Mass: 345.3946
• Monoisotopic Mass: 345.0453126
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O5S2/c13-22(18,19)8-2-5-21-9(8)10(16)15-4-1-3-12(7-15)6-14-11(17)20-12/h2,5H,1,3-4,6-7H2,(H,14,17)(H2,13,18,19)
• InChIKey: KLZAWNRXUFVZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}thiophene-3-sulfonamide
• Synonyms: 2-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.989695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35101196
• LogD (pH = 7.4): -0.36064532
• Log P: -0.3508874
• Molar Refractivity: 78.1266 cm^3
• Polarizability: 30.760601 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -2.17
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 2