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

• ChemBase编号: 520743
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O/c1-12-11-15(19-2)22-17(20-12)24-9-7-18(8-10-24)16(25)21-13-5-3-4-6-14(13)23-18/h3-6,11,23H,7-10H2,1-2H3,(H,21,25)(H,19,20,22)
• InChIKey: XYJZNPUXZDBKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973733
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.29717
• LogD (pH = 7.4): 0.9557193
• Log P: 1.4850183
• 摩尔折射率: 102.2542 cm^3
• 极化性: 35.951218 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: 3
• 质子供体: 3
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2