7-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 514181
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(nc(c1C)CC)N)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H23N5O2/c1-4-11-10(2)12(18-13(16)17-11)20-7-5-6-15(9-20)8-19(3)14(21)22-15/h4-9H2,1-3H3,(H2,16,17,18)
• InChIKey: OUWQXLBAKLXPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.717194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24391858
• LogD (pH = 7.4): 1.4912488
• Log P: 2.0300627
• 摩尔折射率: 85.4161 cm^3
• 极化性: 31.403738 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2