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

• ChemBase编号: 580172
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N5O2/c1-20-16-12-13(6-9-21-16)17(25)24-10-7-19(8-11-24)18(26)22-14-4-2-3-5-15(14)23-19/h2-6,9,12,23H,7-8,10-11H2,1H3,(H,20,21)(H,22,26)
• InChIKey: QZDCCXLHQFJIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-4-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(methylamino)pyridine-4-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(methylamino)isonicotinoyl]-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: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48143435
• LogD (pH = 7.4): 0.56939274
• Log P: 0.5706486
• 摩尔折射率: 103.3387 cm^3
• 极化性: 36.78439 Å^3
• 极化表面积: 86.36 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: 0.85
• LOG S: -2.49
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 2