8-(5-ethylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 460713
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(N2CCC3(OCC(C3)O)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C14H21N3O2/c1-2-11-8-15-13(16-9-11)17-5-3-14(4-6-17)7-12(18)10-19-14/h8-9,12,18H,2-7,10H2,1H3
• InChIKey: LFAUQHQRXRVUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-(5-ethylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(5-ethylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9362793
• LogD (pH = 7.4): 0.9375932
• Log P: 0.93761003
• 摩尔折射率: 73.9631 cm^3
• 极化性: 27.887077 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: 1.53
• LOG S: -2.43
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2