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

• ChemBase编号: 675755
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(ncn1)OC)CC2
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H19N5O2/c1-24-15-10-14(18-11-19-15)22-8-6-17(7-9-22)16(23)20-12-4-2-3-5-13(12)21-17/h2-5,10-11,21H,6-9H2,1H3,(H,20,23)
• InChIKey: AUWSMPLMJWACJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methoxypyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-methoxypyrimidin-4-yl)-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): 1.5685748
• LogD (pH = 7.4): 1.637908
• Log P: 1.6388702
• 摩尔折射率: 94.2996 cm^3
• 极化性: 33.739506 Å^3
• 极化表面积: 79.38 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: 1.8
• LOG S: -3.11
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2