1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 589550
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(C(=O)N3CC4(C(=O)Nc5c4cccc5)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H21N5O2/c1-13-10-14(2)26-18(23-13)15(11-22-26)19(27)25-9-5-8-21(12-25)16-6-3-4-7-17(16)24-20(21)28/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,24,28)
• InChIKey: AOTNRMPJAUQYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6617843
• LogD (pH = 7.4): 1.6617882
• Log P: 1.661789
• 摩尔折射率: 117.4298 cm^3
• 极化性: 39.15293 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 0.38
• LOG S: -2.26
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1