3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 654810
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C16H24N2O4/c1-5-16(22)6-7-18(9-12(16)19)15(21)13-10(2)8-11(3)17(4)14(13)20/h8,12,19,22H,5-7,9H2,1-4H3/t12-,16-/m1/s1
• InChIKey: PWRUTWJWFVTAKN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6555123
• LogD (pH = 7.4): -0.6555119
• Log P: -0.6555115
• 摩尔折射率: 84.7166 cm^3
• 极化性: 31.95482 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.73
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2