1'-(2-oxo-1,2-dihydroquinoline-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 379653
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(C(=O)N2CC3(C(=O)Nc4c3cccc4)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O3/c26-19-15(12-14-6-1-3-8-17(14)23-19)20(27)25-11-5-10-22(13-25)16-7-2-4-9-18(16)24-21(22)28/h1-4,6-9,12H,5,10-11,13H2,(H,23,26)(H,24,28)
• InChIKey: RESMLKUFEZQOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-oxo-1,2-dihydroquinoline-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-oxo-1H-quinoline-3-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.62847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.204687
• LogD (pH = 7.4): 2.204685
• Log P: 2.2046874
• 摩尔折射率: 108.0123 cm^3
• 极化性: 39.5827 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1