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

• ChemBase编号: 356521
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(C(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N5O2/c1-13(24-12-9-20-14(24)2)17(25)23-10-7-19(8-11-23)18(26)21-15-5-3-4-6-16(15)22-19/h3-6,9,12-13,22H,7-8,10-11H2,1-2H3,(H,21,26)
• InChIKey: OKLYKZPJHOXZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(2-methyl-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: 12.973731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6610395
• LogD (pH = 7.4): 0.12933345
• Log P: 0.3385208
• 摩尔折射率: 100.6028 cm^3
• 极化性: 37.178856 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2