1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 553605
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O2/c1-12(23-11-18-10-19-23)15(24)22-8-6-17(7-9-22)16(25)20-13-4-2-3-5-14(13)21-17/h2-5,10-12,21H,6-9H2,1H3,(H,20,25)
• InChIKey: WUHUXJWEWCJNAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14864373
• LogD (pH = 7.4): -0.14841361
• Log P: -0.14840956
• 摩尔折射率: 106.3881 cm^3
• 极化性: 34.5572 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.1
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2