5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 492077
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C16H19N3O3S/c20-13-11-12(19-8-10-23-15(19)17-13)14(21)18-6-1-3-16(5-7-18)4-2-9-22-16/h8,10-11H,1-7,9H2
• InChIKey: INGJECMTRTTWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6606607
• LogD (pH = 7.4): 0.6606614
• Log P: 0.6606614
• Molar Refractivity: 89.4849 cm^3
• Polarizability: 33.776245 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.17
• LOG S: -3.09
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1