1-[2-(2,6-dimethoxyphenoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 534205
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C22H27N3O4/c1-27-18-8-5-9-19(28-2)20(18)29-15-14-25-12-10-22(11-13-25)21(26)23-16-6-3-4-7-17(16)24-22/h3-9,24H,10-15H2,1-2H3,(H,23,26)
• InChIKey: WSNIQBAFKXWHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33687094
• LogD (pH = 7.4): 1.4004041
• Log P: 1.9687237
• 摩尔折射率: 113.5252 cm^3
• 极化性: 42.781647 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.67
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6