1-methyl-1'-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 864007
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1cn3c(nc(c3)C)cc1)CCC2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H22N4O2/c1-15-12-26-13-16(8-9-19(26)23-15)20(27)25-11-5-10-22(14-25)17-6-3-4-7-18(17)24(2)21(22)28/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
• InChIKey: UHDKKUARTGFJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7824613
• LogD (pH = 7.4): 1.4122403
• Log P: 1.4328705
• 摩尔折射率: 107.5588 cm^3
• 极化性: 40.108345 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1