7-methyl-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 834295
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H24N4O/c1-14-17(21-16-7-4-3-6-15(16)20-14)12-23-11-9-19(13-23)8-5-10-22(2)18(19)24/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: NQDJKTNVGUDCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5528544
• LogD (pH = 7.4): 0.17704733
• Log P: 1.4052262
• 摩尔折射率: 92.6753 cm^3
• 极化性: 37.522957 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.41
• LOG S: -2.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2