1'-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 649369
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20N4O3/c27-15-7-5-14(6-8-15)18-13-19(25-24-18)20(28)26-11-9-22(10-12-26)16-3-1-2-4-17(16)23-21(22)29/h1-8,13,27H,9-12H2,(H,23,29)(H,24,25)
• InChIKey: RXADITDWEYCLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.135414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.448798
• LogD (pH = 7.4): 2.4410985
• Log P: 2.4489188
• 摩尔折射率: 110.437 cm^3
• 极化性: 41.903275 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.39
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2