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

• ChemBase编号: 833864
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)OC)c1ccccc1)CC2
• Canonical SMILES: COC(=O)C(c1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O3/c1-27-19(25)18(15-7-3-2-4-8-15)24-13-11-21(12-14-24)20(26)22-16-9-5-6-10-17(16)23-21/h2-10,18,23H,11-14H2,1H3,(H,22,26)
• InChIKey: UMEMSXKPASXOJB-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}-2-phenylacetate
• IUPAC传统名: methyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}-2-phenylacetate
• 别名: methyl (3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)(phenyl)acetate

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): 1.2254088
• LogD (pH = 7.4): 2.1563637
• Log P: 2.2003233
• 摩尔折射率: 105.2582 cm^3
• 极化性: 39.66324 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: 3.05
• LOG S: -4.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4