1-(4-methylpent-3-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 338743
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCC=C(C)C
• Canonical SMILES: CC(=CCCN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)6-5-11-21-12-9-18(10-13-21)17(22)19-15-7-3-4-8-16(15)20-18/h3-4,6-8,20H,5,9-13H2,1-2H3,(H,19,22)
• InChIKey: SZKBCBKKEYBPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpent-3-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-methylpent-3-en-1-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-methyl-3-penten-1-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9953361
• LogD (pH = 7.4): 0.49966273
• Log P: 2.289924
• 摩尔折射率: 93.9198 cm^3
• 极化性: 34.59899 Å^3
• 极化表面积: 44.37 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: 4.14
• LOG S: -4.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3