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

• ChemBase编号: 659165
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• 别名: [(3S*,4S*)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)pyrrolidine-3,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.114543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1785864
• LogD (pH = 7.4): -0.17849314
• Log P: -0.17849195
• 摩尔折射率: 84.8716 cm^3
• 极化性: 28.052822 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -0.47
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3