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

• ChemBase编号: 472201
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H20N4O3/c1-26-16-12-13(6-9-20-16)17(24)23-10-7-19(8-11-23)18(25)21-14-4-2-3-5-15(14)22-19/h2-6,9,12,22H,7-8,10-11H2,1H3,(H,21,25)
• InChIKey: VZVYBDAYWUBBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methoxyisonicotinoyl)-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: 2
• LogD (pH = 5.5): 0.94017375
• LogD (pH = 7.4): 0.94019747
• Log P: 0.9401992
• 摩尔折射率: 99.6081 cm^3
• 极化性: 36.336105 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2