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

• ChemBase编号: 688879
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H27N3O3/c1-10(2)17(23)9-20(8-11(17)3)15(21)7-6-14-12(4)18-16(22)19-13(14)5/h10-11,23H,6-9H2,1-5H3,(H,18,19,22)/t11-,17-/m1/s1
• InChIKey: DSRQOSRCNQOJIS-PIGZYNQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3159113
• LogD (pH = 7.4): 1.3159176
• Log P: 1.3159183
• 摩尔折射率: 88.2655 cm^3
• 极化性: 34.057697 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: -0.33
• LOG S: -2.57
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4