1-[2-(methylamino)pyrimidine-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 358568
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H20N6O2/c1-19-17-20-10-12(11-21-17)15(25)24-8-6-18(7-9-24)16(26)22-13-4-2-3-5-14(13)23-18/h2-5,10-11,23H,6-9H2,1H3,(H,22,26)(H,19,20,21)
• InChIKey: BQGMSTFBVNSODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.05100382
• LogD (pH = 7.4): -0.050863728
• Log P: -0.050860826
• 摩尔折射率: 101.7924 cm^3
• 极化性: 35.92056 Å^3
• 极化表面积: 99.25 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: -0.58
• LOG S: -2.58
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 2