1-[5-(hydroxymethyl)furan-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 749888
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H19N3O4/c22-11-12-5-6-15(25-12)16(23)21-9-7-18(8-10-21)17(24)19-13-3-1-2-4-14(13)20-18/h1-6,20,22H,7-11H2,(H,19,24)
• InChIKey: NQLZNYCLOUPJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[5-(hydroxymethyl)-2-furoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.88911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.06601664
• LogD (pH = 7.4): -0.06601827
• Log P: -0.066016614
• 摩尔折射率: 94.0726 cm^3
• 极化性: 34.0779 Å^3
• 极化表面积: 94.81 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: 3
• Log P: 0.21
• LOG S: -3.18
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 2