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

• ChemBase编号: 468317
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)CC)CC2)CCC(C)(C)C
• Canonical SMILES: CCC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-18(25)23-13-11-21(12-14-23)19(26)24(15-10-20(2,3)4)17-9-7-6-8-16(17)22-21/h6-9,22H,5,10-15H2,1-4H3
• InChIKey: OCKJPTSVMXIRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(3,3-dimethylbutyl)-1-propanoyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(3,3-dimethylbutyl)-1-propanoyl-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(3,3-dimethylbutyl)-1-propionyl-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): 2.342478
• LogD (pH = 7.4): 2.3424778
• Log P: 2.342478
• 摩尔折射率: 104.9579 cm^3
• 极化性: 40.037178 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4