2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 678844
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H21N5OS/c1-10-11-12(19(3)17-10)16-14(22-11)20-8-6-15(9-20)5-4-7-18(2)13(15)21/h4-9H2,1-3H3
• InChIKey: OBGLNIRILJQDQW-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}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4278234
• LogD (pH = 7.4): 1.4279165
• Log P: 1.4279177
• 摩尔折射率: 97.3405 cm^3
• 极化性: 32.78586 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: 0.97
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1