4'-ethyl-3'-oxo-N-(prop-2-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

• ChemBase编号: 488114
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)NCC=C)CC2)CC
• Canonical SMILES: C=CCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-11-19-17(24)21-12-9-18(10-13-21)16(23)22(4-2)15-8-6-5-7-14(15)20-18/h3,5-8,20H,1,4,9-13H2,2H3,(H,19,24)
• InChIKey: FBACEAHXJSYZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-ethyl-3'-oxo-N-(prop-2-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC传统名: 4'-ethyl-3'-oxo-N-(prop-2-en-1-yl)-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• 别名: N-allyl-4'-ethyl-3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.411683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7091308
• LogD (pH = 7.4): 0.70916486
• Log P: 0.70916533
• 摩尔折射率: 94.9184 cm^3
• 极化性: 35.413383 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.72
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3