1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 478854
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H19FN6O/c1-19-14-11(18)10-20-16(22-14)24-8-6-17(7-9-24)15(25)21-12-4-2-3-5-13(12)23-17/h2-5,10,23H,6-9H2,1H3,(H,21,25)(H,19,20,22)
• InChIKey: OHTNBNONWPYRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.9737215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3353616
• LogD (pH = 7.4): 1.4938639
• Log P: 1.49635
• 摩尔折射率: 97.8791 cm^3
• 极化性: 33.907074 Å^3
• 极化表面积: 82.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 82.18 Å^2