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

• ChemBase编号: 705082
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CC3(C(=O)N(CCC3)CCOC)CC2)nc(cc(n1)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-11-14(2)19-16(18-13)21-8-6-17(12-21)5-4-7-20(15(17)22)9-10-23-3/h11H,4-10,12H2,1-3H3
• InChIKey: OSWWGEJAOPFQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethylpyrimidin-2-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): 0.88917816
• LogD (pH = 7.4): 1.002578
• Log P: 1.0042392
• 摩尔折射率: 89.9363 cm^3
• 极化性: 33.92344 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: 2.07
• LOG S: -3.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4