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

• ChemBase编号: 372321
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(c1c(OCCC)cccc1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O3/c1-2-15-28-19-10-6-3-7-16(19)20(26)25-13-11-22(12-14-25)21(27)23-17-8-4-5-9-18(17)24-22/h3-10,24H,2,11-15H2,1H3,(H,23,27)
• InChIKey: LPLTUGXJPSENKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propoxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-propoxybenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-propoxybenzoyl)-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): 2.4427443
• LogD (pH = 7.4): 2.442743
• Log P: 2.4427445
• 摩尔折射率: 110.7241 cm^3
• 极化性: 40.8887 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: 2.76
• LOG S: -4.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4