1'-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 503518
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cnc3n(c1C)ncc3)cccc2
• InChI: InChI=1S/C20H19N5O2/c1-13-14(12-21-17-6-9-22-25(13)17)18(26)24-10-7-20(8-11-24)15-4-2-3-5-16(15)23-19(20)27/h2-6,9,12H,7-8,10-11H2,1H3,(H,23,27)
• InChIKey: DSJGPFLLLIIHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.374473
• LogD (pH = 7.4): 1.3745103
• Log P: 1.3745114
• 摩尔折射率: 112.9923 cm^3
• 极化性: 37.387314 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: 1.31
• LOG S: -2.95
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1