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

• ChemBase编号: 586798
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C12(CCN(Cc3nc(ncc3)CC)CC1)OCCCC2O
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H25N3O2/c1-2-15-17-8-5-13(18-15)12-19-9-6-16(7-10-19)14(20)4-3-11-21-16/h5,8,14,20H,2-4,6-7,9-12H2,1H3
• InChIKey: OMBDERKIZDNFHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75836176
• LogD (pH = 7.4): 0.61073375
• Log P: 0.7580093
• 摩尔折射率: 81.8627 cm^3
• 极化性: 31.940874 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3