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

• ChemBase编号: 731581
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O2/c1-25-14-10-13(20-16(18)21-14)23-8-6-17(7-9-23)15(24)19-11-4-2-3-5-12(11)22-17/h2-5,10,22H,6-9H2,1H3,(H,19,24)(H2,18,20,21)
• InChIKey: QYIGCLGQHPWEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methoxypyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-amino-6-methoxypyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-amino-6-methoxy-4-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97355
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.16496466
• LogD (pH = 7.4): 1.3680558
• Log P: 1.4887303
• 摩尔折射率: 98.946 cm^3
• 极化性: 34.89304 Å^3
• 极化表面积: 105.4 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: 1.78
• LOG S: -3.2
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 2