4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 629591
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(no1)c1ncccc1
• Canonical SMILES: O=C1N(Cc2onc(c2)c2ccccn2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C21H21N5O2/c27-20-21(8-11-22-12-9-21)24-17-6-1-2-7-19(17)26(20)14-15-13-18(25-28-15)16-5-3-4-10-23-16/h1-7,10,13,22,24H,8-9,11-12,14H2
• InChIKey: FSRYKUCMLFSJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.873586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8712056
• LogD (pH = 7.4): -0.9795416
• Log P: 1.331308
• 摩尔折射率: 106.0352 cm^3
• 极化性: 41.2616 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3