2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442121
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(c(cn2)C(=O)C)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H22N4O2/c1-11-13(12(2)21)9-17-15(18-11)20-8-6-16(10-20)5-4-7-19(3)14(16)22/h9H,4-8,10H2,1-3H3
• InChIKey: QTLGYYHMOHRXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.754662
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47618136
• LogD (pH = 7.4): 0.47747552
• Log P: 0.47749206
• 摩尔折射率: 84.7041 cm^3
• 极化性: 31.533373 Å^3
• 极化表面积: 66.4 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: 1.59
• LOG S: -2.7
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2