7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 493613
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c12=NCCn1c(CC(=O)N1CC3(OC(=O)NC3)CCC1)cs2
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C14H18N4O3S/c19-11(6-10-7-22-12-15-3-5-18(10)12)17-4-1-2-14(9-17)8-16-13(20)21-14/h7H,1-6,8-9H2,(H,16,20)
• InChIKey: PVSVNVWXCZVPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.182826
• LogD (pH = 7.4): -0.56824684
• Log P: -0.55040264
• Molar Refractivity: 82.8301 cm^3
• Polarizability: 31.51772 Å^3
• Polar Surface Area: 74.24 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: -0.02
• LOG S: -2.84
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2