(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-ol

• ChemBase ID: 750555
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H20N4O3S/c1-10-16-17(21(2)20-10)19-18(26-16)22-6-5-12(13(23)8-22)11-3-4-14-15(7-11)25-9-24-14/h3-4,7,12-13,23H,5-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ODANUTPVSTVCRS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.373389
• LogD (pH = 7.4): 2.3734803
• Log P: 2.3734815
• Molar Refractivity: 108.5646 cm^3
• Polarizability: 37.552536 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2