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

• ChemBase编号: 569136
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H24N6OS/c1-10-13-14(19(3)17-10)16-15(23-13)21-8-11(12(22)9-21)20-6-4-18(2)5-7-20/h11-12,22H,4-9H2,1-3H3/t11-,12-/m0/s1
• InChIKey: VAHYNNNZBGHJEC-RYUDHWBXSA-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-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.16656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7745914
• LogD (pH = 7.4): -0.023598235
• Log P: 0.59968
• 摩尔折射率: 102.4605 cm^3
• 极化性: 35.236805 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: 0.29
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 2