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

• ChemBase编号: 681135
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-18-16(22-21-11)26-10-14(24)23-8-6-17(7-9-23)15(25)19-12-4-2-3-5-13(12)20-17/h2-5,20H,6-10H2,1H3,(H,19,25)(H,18,21,22)
• InChIKey: TVWUZVMZYIGNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methyl-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-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[(3-methyl-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: 8.308688
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8174355
• LogD (pH = 7.4): 0.7690732
• Log P: 0.81810343
• 摩尔折射率: 103.6824 cm^3
• 极化性: 37.55694 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.93
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3