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

• ChemBase ID: 644230
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C13H20N4O2S/c1-7(2)19-10-6-17(5-9(10)18)13-14-12-11(20-13)8(3)15-16(12)4/h7,9-10,18H,5-6H2,1-4H3/t9-,10-/m0/s1
• InChIKey: XEPWCGDVDSMKBT-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4602334
• LogD (pH = 7.4): 1.460322
• Log P: 1.4603233
• Molar Refractivity: 88.6022 cm^3
• Polarizability: 29.95206 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -1.62
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3