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

• ChemBase编号: 765014
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CC(c1ccccc1)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C23H27N3O2/c1-22(2,17-8-4-3-5-9-17)16-20(27)26-14-12-23(13-15-26)21(28)24-18-10-6-7-11-19(18)25-23/h3-11,25H,12-16H2,1-2H3,(H,24,28)
• InChIKey: FPDGIKNKYTWKJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7328508
• LogD (pH = 7.4): 2.7328842
• Log P: 2.7328856
• 摩尔折射率: 112.6644 cm^3
• 极化性: 42.2668 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.63
• LOG S: -5.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3