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

• ChemBase编号: 612495
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC2(C(=O)N(CCC2)C)CC1)C
• Canonical SMILES: Cc1nc(N2CCC3(C2)CCCN(C3=O)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H24N6O/c1-11-13-14(22(4)20-11)18-12(2)19-15(13)23-9-7-17(10-23)6-5-8-21(3)16(17)24/h5-10H2,1-4H3
• InChIKey: YLWQXBGOINVJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2748758
• LogD (pH = 7.4): 1.3798336
• Log P: 1.381351
• 摩尔折射率: 104.4769 cm^3
• 极化性: 34.952694 Å^3
• 极化表面积: 67.15 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: -0.26
• LOG S: -3.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1