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

• ChemBase编号: 561866
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(OCCC)C)CC2
• Canonical SMILES: CCCOC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N3O3/c1-3-12-24-13(2)16(22)21-10-8-18(9-11-21)17(23)19-14-6-4-5-7-15(14)20-18/h4-7,13,20H,3,8-12H2,1-2H3,(H,19,23)
• InChIKey: IXRVMGWIRXVACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propoxypropanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-propoxypropanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-propoxypropanoyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1408557
• LogD (pH = 7.4): 1.1408825
• Log P: 1.140884
• 摩尔折射率: 94.5377 cm^3
• 极化性: 35.222458 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4