9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 770730
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C15H22N4OS/c1-11-12-13(18(2)17-11)16-14(21-12)19-7-3-15(4-8-19)5-9-20-10-6-15/h3-10H2,1-2H3
• InChIKey: QWLFODWHAKNNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0908296
• LogD (pH = 7.4): 2.0909235
• Log P: 2.0909247
• Molar Refractivity: 95.4426 cm^3
• Polarizability: 32.249096 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: 1.48
• LOG S: -2.7
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 1