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

• ChemBase编号: 618988
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(OC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-14(23-2)15(21)20-10-8-17(9-11-20)16(22)18-12-6-4-5-7-13(12)19-17/h4-7,14,19H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: IRXRJNOLDHGNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methoxybutanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methoxybutanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• 极化性: 33.38607 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78404456
• LogD (pH = 7.4): 0.78407454
• Log P: 0.78407604
• 摩尔折射率: 89.7891 cm^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.74