1'-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 858729
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(nc(nc1N1CCC3(C(=O)N(c4c3cccc4)C)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC3(CC2)c2ccccc2N(C3=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H22N6O/c1-13-22-17-14(12-21-25(17)3)18(23-13)26-10-8-20(9-11-26)15-6-4-5-7-16(15)24(2)19(20)27/h4-7,12H,8-11H2,1-3H3
• InChIKey: SFZQSTFHHXCSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.188764
• LogD (pH = 7.4): 2.3407443
• Log P: 2.3430734
• 摩尔折射率: 115.5856 cm^3
• 极化性: 39.074257 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: 0.95
• LOG S: -4.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1