1'-(8-hydroxyquinoline-7-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 694366
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c(c3ncccc3cc1)O)CC2
• Canonical SMILES: O=C(c1ccc2c(c1O)nccc2)N1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C23H21N3O3/c1-25-18-7-3-2-6-17(18)23(22(25)29)10-13-26(14-11-23)21(28)16-9-8-15-5-4-12-24-19(15)20(16)27/h2-9,12,27H,10-11,13-14H2,1H3
• InChIKey: FGDMSBUEXKEUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(8-hydroxyquinoline-7-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(8-hydroxyquinoline-7-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(8-hydroxyquinolin-7-yl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.765686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8559124
• LogD (pH = 7.4): 2.708231
• Log P: 2.8633788
• 摩尔折射率: 109.1451 cm^3
• 极化性: 42.604717 Å^3
• 极化表面积: 73.74 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: 2.57
• LOG S: -3.64
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1