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

• ChemBase编号: 323822
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O3/c1-2-27-19(26)24-11-7-15(8-12-24)23-13-9-20(10-14-23)18(25)21-16-5-3-4-6-17(16)22-20/h3-6,15,22H,2,7-14H2,1H3,(H,21,25)
• InChIKey: KKPFXCREGRUOCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2489204
• LogD (pH = 7.4): -0.5922054
• Log P: 0.8698162
• 摩尔折射率: 106.1411 cm^3
• 极化性: 39.703667 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3