1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 823627
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H30N4O4/c1-29-14-13-25-10-4-7-21(28,19(25)27)15-24-11-8-20(9-12-24)18(26)22-16-5-2-3-6-17(16)23-20/h2-3,5-6,23,28H,4,7-15H2,1H3,(H,22,26)
• InChIKey: BLJKGDZUFAHKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.305207
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.454567
• LogD (pH = 7.4): -1.8342133
• Log P: -0.2849564
• 摩尔折射率: 112.3336 cm^3
• 极化性: 42.183414 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.65
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5