methyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanoate

• ChemBase编号: 384085
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)OC)CC)CC2
• Canonical SMILES: CCC(C(=O)OC)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H23N3O3/c1-3-14(15(21)23-2)20-10-8-17(9-11-20)16(22)18-12-6-4-5-7-13(12)19-17/h4-7,14,19H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: HGSWSWVPSKKWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanoate
• IUPAC传统名: methyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}butanoate
• 别名: methyl 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)butanoate

理论计算性质

JChem

• Acid pKa: 12.973747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.041671313
• LogD (pH = 7.4): 1.2400291
• Log P: 1.3551806
• 摩尔折射率: 89.9182 cm^3
• 极化性: 33.768276 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4