1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 511847
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1c(C)nc(nc1C)O)O
• InChI: InChI=1S/C19H29N3O4/c1-4-26-16-11-15(23)19(16)7-9-22(10-8-19)17(24)6-5-14-12(2)20-18(25)21-13(14)3/h15-16,23H,4-11H2,1-3H3,(H,20,21,25)/t15-,16+/m1/s1
• InChIKey: KNQQNEBFJXUYLM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: (1R*,3S*)-3-ethoxy-7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 13.345238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29420948
• LogD (pH = 7.4): 0.29421583
• Log P: 0.2942164
• 摩尔折射率: 97.8081 cm^3
• 极化性: 37.72835 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.48
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5