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

• ChemBase编号: 608406
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(n1cncc1)C)CC2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O2/c1-13(23-11-8-19-12-23)16(24)22-9-6-18(7-10-22)17(25)20-14-4-2-3-5-15(14)21-18/h2-5,8,11-13,21H,6-7,9-10H2,1H3,(H,20,25)
• InChIKey: KIOBONPQMCWGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(imidazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(1H-imidazol-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30477223
• LogD (pH = 7.4): 0.15921497
• Log P: 0.21545607
• 摩尔折射率: 96.1621 cm^3
• 极化性: 35.418163 Å^3
• 极化表面积: 79.26 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: 0.77
• LOG S: -2.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2