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

• ChemBase编号: 685873
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H20N4O/c23-17-18(8-11-19-12-9-18)21-15-6-1-2-7-16(15)22(17)13-14-5-3-4-10-20-14/h1-7,10,19,21H,8-9,11-13H2
• InChIKey: ARGOVKVLRVGGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(pyridin-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(pyridin-2-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(2-pyridinylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.876705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.510437
• LogD (pH = 7.4): -1.6017638
• Log P: 0.7093073
• 摩尔折射率: 89.8013 cm^3
• 极化性: 34.316666 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.26
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2