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

• ChemBase编号: 697279
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(=O)[nH]c(c1)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C13H18N2O4/c1-8-5-9(6-11(17)14-8)12(18)15-4-3-13(2,19)10(16)7-15/h5-6,10,16,19H,3-4,7H2,1-2H3,(H,14,17)/t10-,13+/m0/s1
• InChIKey: BFHPLYCVAAXLPE-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.965515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7972631
• LogD (pH = 7.4): -1.7973651
• Log P: -1.7972604
• 摩尔折射率: 70.9388 cm^3
• 极化性: 26.462606 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.17
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1