2-(dimethylamino)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 343899
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(nc1C)cccc3)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H24N6O/c1-13-16(21-15-7-5-4-6-14(15)20-13)12-25-10-8-19(9-11-25)17(26)22-18(23-19)24(2)3/h4-7H,8-12H2,1-3H3,(H,22,23,26)
• InChIKey: BJOLPXSBYXGSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7072588
• LogD (pH = 7.4): 0.2509129
• Log P: 0.6772942
• 摩尔折射率: 98.8598 cm^3
• 极化性: 39.371716 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.52
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3