1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 754232
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H23N5O/c1-2-23-12-9-19-16(23)13-22-10-7-18(8-11-22)17(24)20-14-5-3-4-6-15(14)21-18/h3-6,9,12,21H,2,7-8,10-11,13H2,1H3,(H,20,24)
• InChIKey: CVFSYVMOQNBFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46886134
• LogD (pH = 7.4): 0.7667622
• Log P: 0.8996702
• 摩尔折射率: 96.5863 cm^3
• 极化性: 35.633392 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.96
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3