1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 683103
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C)C(=O)C
• InChI: InChI=1S/C21H24N4O3/c1-12-17(13(2)22-18(12)14(3)26)19(27)25-10-8-21(9-11-25)20(28)23-15-6-4-5-7-16(15)24-21/h4-7,22,24H,8-11H2,1-3H3,(H,23,28)
• InChIKey: ULYAJEXXSJYAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.352403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9916007
• LogD (pH = 7.4): 0.9915962
• Log P: 0.9916009
• 摩尔折射率: 110.2183 cm^3
• 极化性: 39.688614 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -3.06
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2