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

• ChemBase编号: 822498
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H20N4O3S/c1-12(24)20-15-6-11-27-16(15)17(25)23-9-7-19(8-10-23)18(26)21-13-4-2-3-5-14(13)22-19/h2-6,11,22H,7-10H2,1H3,(H,20,24)(H,21,26)
• InChIKey: WDGMRSIINHSBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.521677
• LogD (pH = 7.4): 1.521667
• Log P: 1.5216771
• 摩尔折射率: 106.7412 cm^3
• 极化性: 38.303234 Å^3
• 极化表面积: 90.54 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: 1.72
• LOG S: -3.47
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2