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

• ChemBase编号: 450547
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(C)(C)C)CC2)CCC(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C
• InChI: InChI=1S/C23H35N3O2/c1-21(2,3)11-16-26-18-10-8-7-9-17(18)24-23(20(26)28)12-14-25(15-13-23)19(27)22(4,5)6/h7-10,24H,11-16H2,1-6H3
• InChIKey: LJYSRNSYQQZDNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.441444
• LogD (pH = 7.4): 3.4414783
• Log P: 3.4414787
• 摩尔折射率: 114.0334 cm^3
• 极化性: 43.721104 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: 3.0
• LOG S: -4.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4