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

• ChemBase编号: 550390
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N1CCOCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-17(23-11-13-27-14-12-23)18(25)24-9-7-20(8-10-24)19(26)21-15-5-3-4-6-16(15)22-20/h3-6,17,22H,2,7-14H2,1H3,(H,21,26)
• InChIKey: UEJXCCAQQCXWGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27555743
• LogD (pH = 7.4): 0.59409916
• Log P: 0.6311956
• 摩尔折射率: 105.8392 cm^3
• 极化性: 39.703667 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3