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

• ChemBase编号: 837993
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H23N3O2/c1-25-16-6-4-5-15(13-16)14-23-18-8-3-2-7-17(18)22-20(19(23)24)9-11-21-12-10-20/h2-8,13,21-22H,9-12,14H2,1H3
• InChIKey: IMFSZOQRJHVWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5146683
• LogD (pH = 7.4): -0.62301284
• Log P: 1.6878366
• 摩尔折射率: 98.9436 cm^3
• 极化性: 37.73304 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3