1-(3-methyl-1H-indole-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 320030
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H22N4O2/c1-14-15-6-2-3-7-16(15)23-19(14)20(27)26-12-10-22(11-13-26)21(28)24-17-8-4-5-9-18(17)25-22/h2-9,23,25H,10-13H2,1H3,(H,24,28)
• InChIKey: FTHFSQBLWDUCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-indole-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-methyl-1H-indole-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-methyl-1H-indol-2-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.864713
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2532697
• LogD (pH = 7.4): 2.2532682
• Log P: 2.25327
• 摩尔折射率: 110.9935 cm^3
• 极化性: 41.658726 Å^3
• 极化表面积: 77.23 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: 2
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1