2-[3-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 827807
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CN(CC(=O)N)CCC1)CC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N5O3/c21-17(26)13-24-9-3-4-14(12-24)18(27)25-10-7-20(8-11-25)19(28)22-15-5-1-2-6-16(15)23-20/h1-2,5-6,14,23H,3-4,7-13H2,(H2,21,26)(H,22,28)
• InChIKey: DNNQUVABRATJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[3-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{3-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.973457
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8258188
• LogD (pH = 7.4): -1.1822809
• Log P: -0.81951505
• 摩尔折射率: 107.7969 cm^3
• 极化性: 40.236843 Å^3
• 极化表面积: 107.77 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: 3
• Log P: 0.21
• LOG S: -3.5
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 3