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

• ChemBase编号: 490591
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H28N6O/c1-15-24-19(16-6-10-23-11-7-16)14-20(25-15)28-12-8-22(9-13-28)21(29)26-17-4-2-3-5-18(17)27-22/h2-5,14,16,23,27H,6-13H2,1H3,(H,26,29)
• InChIKey: FBNWWRSWONGCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.974148
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3775082
• LogD (pH = 7.4): -0.4333107
• Log P: 2.0643375
• 摩尔折射率: 117.1704 cm^3
• 极化性: 42.88959 Å^3
• 极化表面积: 82.18 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: 3
• Log P: 1.31
• LOG S: -3.18
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2