1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 675297
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O3/c1-2-5-14-21-22-15(26-14)16(24)23-10-8-18(9-11-23)17(25)19-12-6-3-4-7-13(12)20-18/h3-4,6-7,20H,2,5,8-11H2,1H3,(H,19,25)
• InChIKey: JPWSXGOAPMRDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3482392
• LogD (pH = 7.4): 0.34823784
• Log P: 0.34823924
• 摩尔折射率: 99.0597 cm^3
• 极化性: 35.334503 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3