1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 376602
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H27N5O2/c1-14(2)18-22-10-13-26(18)15(3)19(27)25-11-8-21(9-12-25)20(28)23-16-6-4-5-7-17(16)24-21/h4-7,10,13-15,24H,8-9,11-12H2,1-3H3,(H,23,28)
• InChIKey: ZJJQKYBYAXVWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2-isopropylimidazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6313139
• LogD (pH = 7.4): 1.449431
• Log P: 1.5820429
• 摩尔折射率: 109.8042 cm^3
• 极化性: 40.853188 Å^3
• 极化表面积: 79.26 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: 1.73
• LOG S: -3.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3