1-[2-(2,5-dimethoxyphenyl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 836673
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C22H25N3O4/c1-28-16-7-8-19(29-2)15(13-16)14-20(26)25-11-9-22(10-12-25)21(27)23-17-5-3-4-6-18(17)24-22/h3-8,13,24H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: UNVXRFYEJVGLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethoxyphenyl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2,5-dimethoxyphenyl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3859081
• LogD (pH = 7.4): 1.3859068
• Log P: 1.3859082
• 摩尔折射率: 111.9661 cm^3
• 极化性: 41.788918 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4