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

• ChemBase编号: 598417
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O3/c1-25-14-11-15(26-2)21-17(20-14)23-9-7-18(8-10-23)16(24)19-12-5-3-4-6-13(12)22-18/h3-6,11,22H,7-10H2,1-2H3,(H,19,24)
• InChIKey: APWXQRYIQAJNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethoxypyrimidin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4,6-dimethoxypyrimidin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4,6-dimethoxy-2-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: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.133373
• LogD (pH = 7.4): 2.1596384
• Log P: 2.159985
• 摩尔折射率: 100.7088 cm^3
• 极化性: 36.284817 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.85
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3