9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 525515
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H27N5S/c1-13-14-15(21(3)19-13)18-16(23-14)22-9-4-5-17(8-12-22)6-10-20(2)11-7-17/h4-12H2,1-3H3
• InChIKey: LYPVEPGELLXSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8593279
• LogD (pH = 7.4): 0.04688521
• Log P: 2.6011133
• 摩尔折射率: 107.0192 cm^3
• 极化性: 36.748047 Å^3
• 极化表面积: 37.19 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: 2.48
• LOG S: -2.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 1