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

• ChemBase编号: 790606
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19N3O3S/c1-12(23)16-10-13(11-26-16)17(24)22-8-6-19(7-9-22)18(25)20-14-4-2-3-5-15(14)21-19/h2-5,10-11,21H,6-9H2,1H3,(H,20,25)
• InChIKey: XTZDHAQEELGDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.96674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1916142
• LogD (pH = 7.4): 1.1916128
• Log P: 1.1916143
• 摩尔折射率: 102.281 cm^3
• 极化性: 37.152187 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2