5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 660697
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H21N3O3/c1-9-8-17(5-4-14(9,3)20)12(18)6-11-7-15-10(2)16-13(11)19/h7,9,20H,4-6,8H2,1-3H3,(H,15,16,19)/t9-,14+/m1/s1
• InChIKey: DUNKSRVOIJBEKT-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.270962
• LogD (pH = 7.4): -1.2764168
• Log P: -1.2708372
• 摩尔折射率: 74.3677 cm^3
• 极化性: 28.626125 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.39
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2