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

• ChemBase编号: 353311
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N5O/c1-15-20-9-14-24(15)11-4-10-23-12-7-19(8-13-23)18(25)21-16-5-2-3-6-17(16)22-19/h2-3,5-6,9,14,22H,4,7-8,10-13H2,1H3,(H,21,25)
• InChIKey: GMZYQSJDGNAIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2855847
• LogD (pH = 7.4): -1.0519567
• Log P: 0.729968
• 摩尔折射率: 101.2932 cm^3
• 极化性: 37.39961 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4