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

• ChemBase编号: 756552
• 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)CCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H25N3O3/c1-26-18-8-4-5-9-19(18)27-15-14-24-17-7-3-2-6-16(17)23-21(20(24)25)10-12-22-13-11-21/h2-9,22-23H,10-15H2,1H3
• InChIKey: CAOHCACKNUHXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.900021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5950918
• LogD (pH = 7.4): -0.7034365
• Log P: 1.607413
• 摩尔折射率: 104.8832 cm^3
• 极化性: 40.25545 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5