[(3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 659165
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4O2S/c1-7-10-11(15(2)14-7)13-12(19-10)16-3-8(5-17)9(4-16)6-18/h8-9,17-18H,3-6H2,1-2H3/t8-,9-/m0/s1
• InChIKey: CZIRGOLIPSOALI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3S*,4S*)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)pyrrolidine-3,4-diyl]dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1785864
• LogD (pH = 7.4): -0.17849314
• Log P: -0.17849195
• Molar Refractivity: 84.8716 cm^3
• Polarizability: 28.052822 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -0.47
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 3