1-(3,3-dimethylbutanoyl)-4'-[(1-methyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 430190
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)CC(C)(C)C)CC2)Cc1n(cnc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1N(C2=O)Cc1cncn1C)CC(C)(C)C
• InChI: InChI=1S/C23H31N5O2/c1-22(2,3)13-20(29)27-11-9-23(10-12-27)21(30)28(15-17-14-24-16-26(17)4)19-8-6-5-7-18(19)25-23/h5-8,14,16,25H,9-13,15H2,1-4H3
• InChIKey: RTGAIEQLLDKFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethylbutanoyl)-4'-[(1-methyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3,3-dimethylbutanoyl)-4'-[(3-methylimidazol-4-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3,3-dimethylbutanoyl)-4'-[(1-methyl-1H-imidazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.375388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7326017
• LogD (pH = 7.4): 1.1785611
• Log P: 1.212828
• 摩尔折射率: 118.0269 cm^3
• 极化性: 44.525967 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.85
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4