3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile

• ChemBase编号: 477964
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H20N4O/c21-13-15-4-3-5-16(12-15)14-24-18-7-2-1-6-17(18)23-20(19(24)25)8-10-22-11-9-20/h1-7,12,22-23H,8-11,14H2
• InChIKey: ZSIUFAQRFUHRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile
• IUPAC传统名: 3-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile
• 别名: 3-[(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.885358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5009009
• LogD (pH = 7.4): -0.6092454
• Log P: 1.701604
• 摩尔折射率: 98.202 cm^3
• 极化性: 37.046604 Å^3
• 极化表面积: 68.16 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: 2.23
• LOG S: -3.79
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 2