4'-(quinolin-8-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 703369
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c2ncccc2ccc1
• Canonical SMILES: O=C1N(Cc2cccc3c2nccc3)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H22N4O/c27-21-22(10-13-23-14-11-22)25-18-8-1-2-9-19(18)26(21)15-17-6-3-5-16-7-4-12-24-20(16)17/h1-9,12,23,25H,10-11,13-15H2
• InChIKey: LBJWABSOLQSECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(quinolin-8-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(quinolin-8-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(8-quinolinylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.884943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.216158
• LogD (pH = 7.4): -0.30790314
• Log P: 2.0031626
• 摩尔折射率: 106.4017 cm^3
• 极化性: 41.867905 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: 2.65
• LOG S: -4.08
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2