N-[(2-methoxyphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide

• ChemBase编号: 726659
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H26N4O3/c1-29-19-9-5-2-6-16(19)14-23-20(27)15-26-12-10-22(11-13-26)21(28)24-17-7-3-4-8-18(17)25-22/h2-9,25H,10-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: OMMJJHMXIXDQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43605435
• LogD (pH = 7.4): 0.94742876
• Log P: 1.1015352
• 摩尔折射率: 113.9259 cm^3
• 极化性: 42.62844 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.9
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5