2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 565545
• Molecular Formular: C12H15N3O5S2
• Molecular Mass: 345.3946
• Monoisotopic Mass: 345.0453126
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O5S2/c1-14-6-12(20-11(14)17)3-4-15(7-12)10(16)9-8(2-5-21-9)22(13,18)19/h2,5H,3-4,6-7H2,1H3,(H2,13,18,19)
• InChIKey: QPDAVEPBRKFXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide
• Synonyms: 2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6446984
• LogD (pH = 7.4): -0.654319
• Log P: -0.644574
• Molar Refractivity: 78.3787 cm^3
• Polarizability: 30.760601 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.62
• LOG S: -1.65
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 2