(1S,6R)-9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 504798
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H19N5OS/c1-8-12-13(18(3)16-8)15-14(21-12)19-9-4-5-10(19)7-17(2)11(20)6-9/h9-10H,4-7H2,1-3H3/t9-,10+/m1/s1
• InChIKey: UGKWFCCAMYVJQX-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1851342
• LogD (pH = 7.4): 1.1852199
• Log P: 1.185221
• 摩尔折射率: 92.0396 cm^3
• 极化性: 30.953323 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1