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

• ChemBase编号: 332406
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N(Cc2cccc3c2cccc3)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C23H23N3O/c27-22-23(12-14-24-15-13-23)25-20-10-3-4-11-21(20)26(22)16-18-8-5-7-17-6-1-2-9-19(17)18/h1-11,24-25H,12-16H2
• InChIKey: DINKFFMDIQBURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3675203
• LogD (pH = 7.4): 0.5241352
• Log P: 2.8349845
• 摩尔折射率: 108.9306 cm^3
• 极化性: 42.788963 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.24
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2