2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 477920
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c12nc(sc1c(nn2C)C)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H25N5S/c1-12-13-14(20(3)18-12)17-15(22-13)21-9-5-7-16(11-21)6-4-8-19(2)10-16/h4-11H2,1-3H3
• InChIKey: JDQFGGQJKGOJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37124273
• LogD (pH = 7.4): 1.3867967
• Log P: 2.4683597
• 摩尔折射率: 102.1102 cm^3
• 极化性: 34.907898 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: 2.21
• LOG S: -2.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 1