2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase ID: 514046
• Molecular Formular: C15H22N2O2S2
• Molecular Mass: 326.47738
• Monoisotopic Mass: 326.11226995
• SMILES: n1c(scc1CC(=O)N1CC2(COCC2)CCC1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C15H22N2O2S2/c1-2-20-14-16-12(9-21-14)8-13(18)17-6-3-4-15(10-17)5-7-19-11-15/h9H,2-8,10-11H2,1H3
• InChIKey: BTENMGOQCOYWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethanone
• Synonyms: 7-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.343689
• LogD (pH = 7.4): 2.343706
• Log P: 2.3437061
• Molar Refractivity: 86.6536 cm^3
• Polarizability: 33.75067 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -4.25
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4