2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 380017
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H19NO4/c1-9-8-15(5-4-14(9,3)18)13(17)12-7-11(16)6-10(2)19-12/h6-7,9,18H,4-5,8H2,1-3H3/t9-,14+/m1/s1
• InChIKey: VPFHENRSHLEVRV-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13924739
• LogD (pH = 7.4): 0.13924807
• Log P: 0.1392481
• 摩尔折射率: 73.4544 cm^3
• 极化性: 27.20682 Å^3
• 极化表面积: 66.84 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: 1
• Log P: -0.06
• LOG S: -1.08
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1