N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide

• ChemBase编号: 604084
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H24N6O2/c1-13-16(11-24(2)23-13)20-17(26)12-25-9-7-19(8-10-25)18(27)21-14-5-3-4-6-15(14)22-19/h3-6,11,22H,7-10,12H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: VYTYLZOZZKQZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.3179455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.89660126
• LogD (pH = 7.4): 0.06378109
• Log P: 0.11153204
• 摩尔折射率: 117.9034 cm^3
• 极化性: 38.61183 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3