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

• ChemBase编号: 374894
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cnc3n(c1C)ncc3)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-14-16(13-22-19-6-9-23-25(14)19)20(27)24-10-7-21(8-11-24)17-5-3-2-4-15(17)12-18(21)26/h2-6,9,13,18,26H,7-8,10-12H2,1H3
• InChIKey: AIITWPWNJWEJQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5406088
• LogD (pH = 7.4): 1.5406466
• Log P: 1.5406471
• 摩尔折射率: 113.8103 cm^3
• 极化性: 38.5591 Å^3
• 极化表面积: 70.73 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: 1.58
• LOG S: -3.19
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1