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

• ChemBase编号: 434744
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(N2CC3(C(=O)NCCC3)CC2)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C15H22N4O/c1-3-12-11(2)9-17-14(18-12)19-8-6-15(10-19)5-4-7-16-13(15)20/h9H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: RJHHZKSIXZPHDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9015205
• LogD (pH = 7.4): 1.9100162
• Log P: 1.9101257
• 摩尔折射率: 79.0727 cm^3
• 极化性: 29.538225 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2