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

• ChemBase编号: 480893
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O/c1-2-19-15-7-10-20-17(22-15)24-11-8-18(9-12-24)16(25)21-13-5-3-4-6-14(13)23-18/h3-7,10,23H,2,8-9,11-12H2,1H3,(H,21,25)(H,19,20,22)
• InChIKey: LQQXOXRGPAUQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(ethylamino)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(ethylamino)-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: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.49221924
• LogD (pH = 7.4): 1.5584737
• Log P: 1.7104561
• 摩尔折射率: 102.4113 cm^3
• 极化性: 36.027912 Å^3
• 极化表面积: 82.18 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: 3
• 质子供体: 3
• Log P: 3.46
• LOG S: -4.62
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 3