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

• ChemBase编号: 838088
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1OCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)C1CCCO1
• InChI: InChI=1S/C17H21N3O3/c21-15(14-6-3-11-23-14)20-9-7-17(8-10-20)16(22)18-12-4-1-2-5-13(12)19-17/h1-2,4-5,14,19H,3,6-11H2,(H,18,22)
• InChIKey: WBPQCVACPPYAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(oxolane-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(tetrahydro-2-furanylcarbonyl)-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): 0.31051114
• LogD (pH = 7.4): 0.31054166
• Log P: 0.31054315
• 摩尔折射率: 88.0575 cm^3
• 极化性: 32.66645 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1