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

• ChemBase编号: 719257
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12n(nc(c1)C(=O)N1CC3(C(=O)Nc4c3cccc4)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H21N5O2/c1-13-10-14(2)26-18(22-13)11-17(24-26)19(27)25-9-5-8-21(12-25)15-6-3-4-7-16(15)23-20(21)28/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,23,28)
• InChIKey: CQLHAOFZGXRYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-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): 2.047635
• LogD (pH = 7.4): 2.0476387
• Log P: 2.0476394
• 摩尔折射率: 117.0578 cm^3
• 极化性: 39.152893 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: 1.14
• LOG S: -2.91
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1