(1R,5S)-6-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 854210
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c12nc(sc1c(nn2C)C)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C13H18N4S/c1-8-11-12(16(2)15-8)14-13(18-11)17-7-9-4-3-5-10(17)6-9/h9-10H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: IULJPZVLQWFFCI-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-6-azabicyclo[3.2.1]octane
• 别名: 5-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.722059
• LogD (pH = 7.4): 2.7221494
• Log P: 2.7221506
• 摩尔折射率: 83.8808 cm^3
• 极化性: 27.86303 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1