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

• ChemBase编号: 679663
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C15H22N2O4/c1-3-15(21)6-8-17(10-12(15)18)14(20)11-5-7-16(4-2)13(19)9-11/h5,7,9,12,18,21H,3-4,6,8,10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: GFRMMJSDSLKOKG-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8963277
• LogD (pH = 7.4): -0.8963272
• Log P: -0.8963267
• 摩尔折射率: 79.289 cm^3
• 极化性: 30.12243 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.08
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3