1'-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 553210
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nc(cc1N1CCC3(C(=O)N(c4c3cccc4)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C21H23N5O/c1-14-13-19(26-18(22-14)12-15(2)23-26)25-10-8-21(9-11-25)16-6-4-5-7-17(16)24(3)20(21)27/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: XIPVWVLIUXPJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2007182
• LogD (pH = 7.4): 2.2010942
• Log P: 2.201099
• 摩尔折射率: 114.9516 cm^3
• 极化性: 39.265965 Å^3
• 极化表面积: 53.74 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: 2.96
• LOG S: -4.36
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 1