8-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 492843
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C14H16N4O3S/c19-11(10-8-18-6-7-22-12(18)16-10)17-4-1-2-14(3-5-17)9-15-13(20)21-14/h6-8H,1-5,9H2,(H,15,20)
• InChIKey: KECPEXVURLWLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3959837
• LogD (pH = 7.4): 0.39601237
• Log P: 0.39601547
• Molar Refractivity: 91.0266 cm^3
• Polarizability: 30.14679 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 1