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

• ChemBase编号: 783177
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N3O2/c1-3-19(4-2)13-14(19)17(24)23-11-9-20(10-12-23)18(25)21-15-7-5-6-8-16(15)22-20/h5-8,14,22H,3-4,9-13H2,1-2H3,(H,21,25)
• InChIKey: JRBFZEBMTVTQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diethylcyclopropanecarbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,2-diethylcyclopropanecarbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,2-diethylcyclopropyl)carbonyl]-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1228812
• LogD (pH = 7.4): 2.1229093
• Log P: 2.1229107
• 摩尔折射率: 99.9427 cm^3
• 极化性: 37.469807 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3