6-ethyl-3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 745580
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C18H28N2O3/c1-6-13-11-20(9-8-18(13,4)23)17(22)14-10-12(3)15(7-2)19(5)16(14)21/h10,13,23H,6-9,11H2,1-5H3/t13-,18+/m0/s1
• InChIKey: GUUVIVILJDUKNM-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9586741
• LogD (pH = 7.4): 0.9586754
• Log P: 0.95867544
• 摩尔折射率: 92.6369 cm^3
• 极化性: 34.98345 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3