4'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methylcyclopropanecarbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 397438
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1(CC1)C)CC2)Cc1nc(no1)C
• Canonical SMILES: Cc1noc(n1)CN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H25N5O3/c1-14-22-17(29-24-14)13-26-16-6-4-3-5-15(16)23-21(19(26)28)9-11-25(12-10-21)18(27)20(2)7-8-20/h3-6,23H,7-13H2,1-2H3
• InChIKey: SDLDBJNNERUOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3267488
• LogD (pH = 7.4): 1.3267492
• Log P: 1.3267497
• 摩尔折射率: 108.514 cm^3
• 极化性: 40.304024 Å^3
• 极化表面积: 91.57 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: 1
• Log P: -0.43
• LOG S: -3.03
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3