9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 344963
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(nc(c(cn1)C)CC)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H25N3O2/c1-3-13-12(2)11-17-15(18-13)19-8-6-16(7-9-19)14(20)5-4-10-21-16/h11,14,20H,3-10H2,1-2H3
• InChIKey: HHPFSLFXXMHYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(4-ethyl-5-methyl-2-pyrimidinyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8335307
• LogD (pH = 7.4): 1.8421983
• Log P: 1.8423101
• 摩尔折射率: 83.2251 cm^3
• 极化性: 31.484531 Å^3
• 极化表面积: 58.48 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: 2.7
• LOG S: -3.63
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2