1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 691497
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H27N5O2/c1-4-16-14(2)24-26(15(16)3)13-19(27)25-11-9-21(10-12-25)20(28)22-17-7-5-6-8-18(17)23-21/h5-8,23H,4,9-13H2,1-3H3,(H,22,28)
• InChIKey: RPTCRSYPANNFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.256073
• LogD (pH = 7.4): 1.2582386
• Log P: 1.2582674
• 摩尔折射率: 122.1035 cm^3
• 极化性: 40.691124 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3