3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 758278
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C17H28N6S/c1-13-14-15(22(4)19-13)18-16(24-14)23-10-6-17(7-11-23)12-20(2)8-5-9-21(17)3/h5-12H2,1-4H3
• InChIKey: OUWASTZCSJKTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3149645
• LogD (pH = 7.4): -1.0023373
• Log P: 1.3336629
• 摩尔折射率: 110.9838 cm^3
• 极化性: 38.27592 Å^3
• 极化表面积: 40.43 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.2
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 1