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

• ChemBase编号: 326417
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C)CC2)CCC(C)(C)C
• Canonical SMILES: CC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-12-10-20(11-13-22)18(25)23(14-9-19(2,3)4)17-8-6-5-7-16(17)21-20/h5-8,21H,9-14H2,1-4H3
• InChIKey: ADGXTININZRQQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6419421
• LogD (pH = 7.4): 1.6419418
• Log P: 1.6419423
• 摩尔折射率: 100.331 cm^3
• 极化性: 38.195866 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3