3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 856549
• Molecular Formular: C13H17N3O3S2
• Molecular Mass: 327.42238
• Monoisotopic Mass: 327.07113342
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CSc1nc(cs1)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CSc1scc(n1)C
• InChI: InChI=1S/C13H17N3O3S2/c1-9-5-20-11(14-9)21-6-10(17)16-4-3-13(8-16)7-15(2)12(18)19-13/h5H,3-4,6-8H2,1-2H3
• InChIKey: QBGILHQUYXIAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.730463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44817045
• LogD (pH = 7.4): 0.44820997
• Log P: 0.44821048
• Molar Refractivity: 80.339 cm^3
• Polarizability: 31.296026 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -2.79
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3