2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide

• ChemBase编号: 638959
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(C(=O)N)ccn1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H19N5O2/c19-16(24)12-5-8-20-15(11-12)23-9-6-18(7-10-23)17(25)21-13-3-1-2-4-14(13)22-18/h1-5,8,11,22H,6-7,9-10H2,(H2,19,24)(H,21,25)
• InChIKey: KRYJSCNTEHNLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6913426
• LogD (pH = 7.4): 0.75764155
• Log P: 0.7585622
• 摩尔折射率: 97.7801 cm^3
• 极化性: 34.947643 Å^3
• 极化表面积: 100.35 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: 3
• Log P: 0.78
• LOG S: -2.33
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2