1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 861942
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N4O3/c1-26-17-11-20-13(10-16(17)24)12-23-8-6-19(7-9-23)18(25)21-14-4-2-3-5-15(14)22-19/h2-5,10-11,22H,6-9,12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: IOOREUXNWVNSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 10.408662
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.14448072
• LogD (pH = 7.4): 0.7290405
• Log P: 0.7670526
• 摩尔折射率: 100.4242 cm^3
• 极化性: 37.452507 Å^3
• 极化表面积: 86.72 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: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.55
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 3