3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 758278
• Molecular Formular: C17H28N6S
• Molecular Mass: 348.50942
• Monoisotopic Mass: 348.20961593
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C17H28N6S/c1-13-14-15(22(4)19-13)18-16(24-14)23-10-6-17(7-11-23)12-20(2)8-5-9-21(17)3/h5-12H2,1-4H3
• InChIKey: OUWASTZCSJKTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3149645
• LogD (pH = 7.4): -1.0023373
• Log P: 1.3336629
• Molar Refractivity: 110.9838 cm^3
• Polarizability: 38.27592 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -2.2
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 1