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

• ChemBase编号: 709589
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: Cc1ccccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N3O/c1-15-6-2-3-7-16(15)14-23-12-10-20(11-13-23)19(24)21-17-8-4-5-9-18(17)22-20/h2-9,22H,10-14H2,1H3,(H,21,24)
• InChIKey: CFQKQKGZBWXTBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24203892
• LogD (pH = 7.4): 1.4139038
• Log P: 2.877911
• 摩尔折射率: 99.7004 cm^3
• 极化性: 36.99426 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2