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

• ChemBase编号: 504683
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1(CC1)C)CC2)CCC(C)(C)C
• Canonical SMILES: O=C1N(CCC(C)(C)C)c2ccccc2NC21CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C23H33N3O2/c1-21(2,3)11-16-26-18-8-6-5-7-17(18)24-23(20(26)28)12-14-25(15-13-23)19(27)22(4)9-10-22/h5-8,24H,9-16H2,1-4H3
• InChIKey: LHGDTVBSZKBUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(3,3-dimethylbutyl)-1-(1-methylcyclopropanecarbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(3,3-dimethylbutyl)-1-(1-methylcyclopropanecarbonyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(3,3-dimethylbutyl)-1-[(1-methylcyclopropyl)carbonyl]-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): 2.9777179
• LogD (pH = 7.4): 2.9777524
• Log P: 2.9777527
• 摩尔折射率: 112.2312 cm^3
• 极化性: 42.991875 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: 2.63
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4