7-[(2-ethylpyrimidin-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 748437
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(ncc1)CC)CC2)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H20N4O2/c1-3-12-15-6-4-11(16-12)8-18-7-5-14(10-18)9-17(2)13(19)20-14/h4,6H,3,5,7-10H2,1-2H3
• InChIKey: WAJGDEWZFKQSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-ethylpyrimidin-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(2-ethylpyrimidin-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-ethylpyrimidin-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5286388
• LogD (pH = 7.4): 0.7068901
• Log P: 0.80790436
• 摩尔折射率: 74.3952 cm^3
• 极化性: 28.867777 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3