7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 763527
• Molecular Formular: C12H13N3O3S2
• Molecular Mass: 311.37992
• Monoisotopic Mass: 311.03983329
• SMILES: c1(nc(sc1)SC)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C12H13N3O3S2/c1-19-11-13-7(5-20-11)9(17)15-3-2-12(6-15)4-8(16)14-10(12)18/h5H,2-4,6H2,1H3,(H,14,16,18)
• InChIKey: NBDKKFRGHVSXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49813998
• LogD (pH = 7.4): 0.49731472
• Log P: 0.49815053
• Molar Refractivity: 75.1371 cm^3
• Polarizability: 28.757946 Å^3
• Polar Surface Area: 79.37 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: -0.81
• LOG S: -1.9
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2