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

• ChemBase编号: 865340
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N1CCOCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H26N4O3/c1-14(22-10-12-26-13-11-22)17(24)23-8-6-19(7-9-23)18(25)20-15-4-2-3-5-16(15)21-19/h2-5,14,21H,6-13H2,1H3,(H,20,25)
• InChIKey: BRXBQKAJYVJZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(4-morpholinyl)propanoyl]-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): -0.5412576
• LogD (pH = 7.4): 0.09010451
• Log P: 0.10867322
• 摩尔折射率: 101.3152 cm^3
• 极化性: 37.866802 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2