4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 600264
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H20N2O4/c1-3-10-6-9(7-12(18)15-10)13(19)16-5-4-14(2,20)11(17)8-16/h6-7,11,17,20H,3-5,8H2,1-2H3,(H,15,18)/t11-,14+/m0/s1
• InChIKey: OAUVTWBYWZVAHP-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
• 别名: 4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.936634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2747408
• LogD (pH = 7.4): -1.2748499
• Log P: -1.2747381
• 摩尔折射率: 75.4628 cm^3
• 极化性: 28.291605 Å^3
• 极化表面积: 89.87 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: 3
• Log P: -0.97
• LOG S: -1.73
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2