1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 431753
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O2S/c1-2-14-20-17(23-22-14)27-11-15(25)24-9-7-18(8-10-24)16(26)19-12-5-3-4-6-13(12)21-18/h3-6,21H,2,7-11H2,1H3,(H,19,26)(H,20,22,23)
• InChIKey: LZODPIIWFSZEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 8.246322
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4662714
• LogD (pH = 7.4): 1.4109697
• Log P: 1.4670733
• 摩尔折射率: 108.3093 cm^3
• 极化性: 39.3897 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.49
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4