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

• ChemBase编号: 766315
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H31N3O4/c1-13-12-23(9-8-20(13,26)16-6-10-27-11-7-16)18(24)5-4-17-14(2)21-19(25)22-15(17)3/h13,16,26H,4-12H2,1-3H3,(H,21,22,25)/t13-,20+/m1/s1
• InChIKey: VCIDYTVLSVTANP-XCLFUZPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5533547
• LogD (pH = 7.4): 0.55336106
• Log P: 0.55336165
• 摩尔折射率: 102.6802 cm^3
• 极化性: 39.56199 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.67
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4