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

• ChemBase编号: 342439
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H28N6O/c1-15-24-19(16-5-4-10-23-14-16)13-20(25-15)28-11-8-22(9-12-28)21(29)26-17-6-2-3-7-18(17)27-22/h2-3,6-7,13,16,23,27H,4-5,8-12,14H2,1H3,(H,26,29)
• InChIKey: UXMSUJSZWABUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973961
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2197026
• LogD (pH = 7.4): -0.057145182
• Log P: 2.210277
• 摩尔折射率: 117.0164 cm^3
• 极化性: 42.88922 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: 1.47
• LOG S: -3.32
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2