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

• ChemBase编号: 394301
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(C(=O)NCC)ccn1)CC2
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N5O2/c1-2-21-18(26)14-7-10-22-17(13-14)25-11-8-20(9-12-25)19(27)23-15-5-3-4-6-16(15)24-20/h3-7,10,13,24H,2,8-9,11-12H2,1H3,(H,21,26)(H,23,27)
• InChIKey: JWUQNAUEBLMTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide
• 别名: N-ethyl-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: 12.954532
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2776086
• LogD (pH = 7.4): 1.3382106
• Log P: 1.3390462
• 摩尔折射率: 107.4254 cm^3
• 极化性: 38.621014 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.55
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3