8-(2-methyl-5-propylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 841031
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C16H25N3O/c1-3-5-14-12-17-13(2)18-15(14)19-9-7-16(8-10-19)6-4-11-20-16/h12H,3-11H2,1-2H3
• InChIKey: IIPXTIMRHLVHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-5-propylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(2-methyl-5-propylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-(2-methyl-5-propyl-4-pyrimidinyl)-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1746094
• LogD (pH = 7.4): 2.7988167
• Log P: 2.818247
• 摩尔折射率: 82.2381 cm^3
• 极化性: 30.851768 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.29
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3