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

• ChemBase编号: 690363
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: C1(=O)N(CC2(O1)CN(c1nc(ccn1)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C12H16N4O2/c1-9-3-5-13-10(14-9)16-6-4-12(8-16)7-15(2)11(17)18-12/h3,5H,4,6-8H2,1-2H3
• InChIKey: ZZDYULXJJUGDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4-methylpyrimidin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(4-methylpyrimidin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(4-methylpyrimidin-2-yl)-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): 0.516858
• LogD (pH = 7.4): 0.5330012
• Log P: 0.5332111
• 摩尔折射率: 66.0895 cm^3
• 极化性: 24.831434 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1