9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 542181
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c12nc(sc1c(nn2C)C)N1CC2(OCC1)CCCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C14H20N4OS/c1-10-11-12(17(2)16-10)15-13(20-11)18-7-8-19-14(9-18)5-3-4-6-14/h3-9H2,1-2H3
• InChIKey: BHZRHRGASSEPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5358887
• LogD (pH = 7.4): 2.5359776
• Log P: 2.5359788
• Molar Refractivity: 90.1049 cm^3
• Polarizability: 30.41372 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.93
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 1