5-acetyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 530937
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C19H28N2O4/c1-11(2)8-14-10-21(7-6-19(14,5)25)18(24)16-9-15(13(4)22)12(3)20-17(16)23/h9,11,14,25H,6-8,10H2,1-5H3,(H,20,23)/t14-,19+/m0/s1
• InChIKey: WSAOTYAQBWNDJA-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46537444
• LogD (pH = 7.4): 0.46475786
• Log P: 0.46538284
• 摩尔折射率: 97.6341 cm^3
• 极化性: 36.91608 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4