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

• ChemBase编号: 547550
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H21NO4/c1-10-7-11(17)8-12(20-10)13(18)16-6-5-15(4,19)14(2,3)9-16/h7-8,19H,5-6,9H2,1-4H3/t15-/m0/s1
• InChIKey: QAHDKUNWLVNGJM-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6315985
• LogD (pH = 7.4): 0.63159966
• Log P: 0.63159966
• 摩尔折射率: 77.7973 cm^3
• 极化性: 29.04 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: 0.49
• LOG S: -1.66
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1