1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 619134
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H29N3O3/c1-12-11-22(10-9-19(12,25)15-5-4-6-15)17(23)8-7-16-13(2)20-18(24)21-14(16)3/h12,15,25H,4-11H2,1-3H3,(H,20,21,24)/t12-,19+/m1/s1
• InChIKey: YLVIJGWTPKMUDV-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.315743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3567138
• LogD (pH = 7.4): 1.3567202
• Log P: 1.3567208
• 摩尔折射率: 95.9297 cm^3
• 极化性: 37.00899 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.33
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4