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

• ChemBase编号: 705977
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N5O2/c1-20-17(25)13-5-4-10-21-16(13)24-11-8-19(9-12-24)18(26)22-14-6-2-3-7-15(14)23-19/h2-7,10,23H,8-9,11-12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: SNXUYERSWOUIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.42

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.943208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8357508
• LogD (pH = 7.4): 0.98001975
• Log P: 0.9822383
• 摩尔折射率: 102.6768 cm^3
• 极化性: 36.785297 Å^3
• 极化表面积: 86.36 Å^2