1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 565166
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(=O)cc(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C17H18N2O3/c1-2-19-8-7-12(10-15(19)21)17(22)18-16-13-6-4-3-5-11(13)9-14(16)20/h3-8,10,14,16,20H,2,9H2,1H3,(H,18,22)/t14-,16-/m1/s1
• InChIKey: QTTVWGOMFIOIDU-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64292645
• LogD (pH = 7.4): 0.6429267
• Log P: 0.642927
• 摩尔折射率: 83.9636 cm^3
• 极化性: 31.680935 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.17
• LOG S: -2.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3