2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 412084
• Molecular Formular: C14H19N3O4S2
• Molecular Mass: 357.44836
• Monoisotopic Mass: 357.0816981
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H19N3O4S2/c1-16-6-2-4-14(13(16)19)5-7-17(9-14)12(18)11-10(3-8-22-11)23(15,20)21/h3,8H,2,4-7,9H2,1H3,(H2,15,20,21)
• InChIKey: DLWBXERGMYZQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide
• Synonyms: 2-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25806504
• LogD (pH = 7.4): -0.2676725
• Log P: -0.25794056
• Molar Refractivity: 86.5905 cm^3
• Polarizability: 33.63392 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -2.2
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2