5-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 635633
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H24N4O2/c1-11-13(15(22)19-12(2)18-11)8-14(21)20-7-3-4-16(10-20)5-6-17-9-16/h17H,3-10H2,1-2H3,(H,18,19,22)
• InChIKey: FLWWFADIRHIPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(2,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.210546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.210158
• LogD (pH = 7.4): -3.6747086
• Log P: -2.0521488
• 摩尔折射率: 84.8948 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.26
• LOG S: -2.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2