2-(5,6-dimethylpyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750190
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C17H26N4O2/c1-13-14(2)18-12-19-15(13)21-8-6-17(11-21)5-4-7-20(16(17)22)9-10-23-3/h12H,4-11H2,1-3H3
• InChIKey: UCRMLFFEPIDMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.832538
• LogD (pH = 7.4): 1.2912085
• Log P: 1.3019619
• 摩尔折射率: 90.7535 cm^3
• 极化性: 33.920963 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4