1-(2-amino-2-methylpropanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 555010
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N)(C)C)CC2
• Canonical SMILES: O=C(C(N)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H22N4O2/c1-15(2,17)14(22)20-9-7-16(8-10-20)13(21)18-11-5-3-4-6-12(11)19-16/h3-6,19H,7-10,17H2,1-2H3,(H,18,21)
• InChIKey: XXTMIQIXJBDOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-2-methylpropanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-amino-2-methylpropanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methylalanyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8362734
• LogD (pH = 7.4): -1.3087872
• Log P: -0.05568877
• 摩尔折射率: 86.8847 cm^3
• 极化性: 32.366188 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.98
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 1