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

• ChemBase编号: 790591
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H25N3O3/c1-26-18-9-5-6-15(19(18)27-2)14-24-17-8-4-3-7-16(17)23-21(20(24)25)10-12-22-13-11-21/h3-9,22-23H,10-14H2,1-2H3
• InChIKey: LDNPJOMFQVMCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.884841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6723396
• LogD (pH = 7.4): -0.7806841
• Log P: 1.5301653
• 摩尔折射率: 105.4068 cm^3
• 极化性: 40.250805 Å^3
• 极化表面积: 62.83 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: 2.53
• LOG S: -4.04
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4