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

• ChemBase编号: 768493
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H23N5OS/c1-10-13-14(18(2)17-10)16-15(22-13)20-8-11(12(21)9-20)19-6-4-3-5-7-19/h11-12,21H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: LYWWRNOUHFUOOV-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-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.16672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1536847
• LogD (pH = 7.4): 0.61513454
• Log P: 1.6029265
• 摩尔折射率: 98.5524 cm^3
• 极化性: 33.70753 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.25
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2