N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 601674
• 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(c(c1)C)CC)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H24N2O4/c1-5-13-10(3)7-11(16(20)18(13)4)15(19)17-12-8-21-9-14(12)22-6-2/h7,12,14H,5-6,8-9H2,1-4H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: WGBCNBDXBKBCKO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42333665
• LogD (pH = 7.4): 0.42333615
• Log P: 0.423337
• 摩尔折射率: 84.5673 cm^3
• 极化性: 32.095375 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5