1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 424983
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc(nc(c1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N7O/c1-14-22-17(13-18(23-14)27-10-4-9-21-27)26-11-7-20(8-12-26)19(28)24-15-5-2-3-6-16(15)25-20/h2-6,9-10,13,25H,7-8,11-12H2,1H3,(H,24,28)
• InChIKey: AVFUPBPFHIYKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2751982
• LogD (pH = 7.4): 2.3911545
• Log P: 2.4680579
• 摩尔折射率: 110.8225 cm^3
• 极化性: 39.382927 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2