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

• ChemBase编号: 579388
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N6O2/c1-2-20-18-21-11-13(12-22-18)16(26)25-9-7-19(8-10-25)17(27)23-14-5-3-4-6-15(14)24-19/h3-6,11-12,24H,2,7-10H2,1H3,(H,23,27)(H,20,21,22)
• InChIKey: FAZYQRBPTDAQEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9717865
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.30581072
• LogD (pH = 7.4): 0.3059443
• Log P: 0.30594712
• 摩尔折射率: 106.541 cm^3
• 极化性: 37.754616 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.14
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 3