1-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 783794
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H23N3O4/c1-4-15(22)5-6-17(8-12(15)19)13(20)9-18-11(3)7-10(2)16-14(18)21/h7,12,19,22H,4-6,8-9H2,1-3H3/t12-,15-/m1/s1
• InChIKey: AVVNMRAOFDDELD-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4153259
• LogD (pH = 7.4): -1.4153262
• Log P: -1.4153258
• 摩尔折射率: 81.9549 cm^3
• 极化性: 31.11798 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.12
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3