N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 598124
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(C(=O)N[C@H]2c3c(CC2)cccc3)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c1-2-13-9-12(10-16(20)18-13)17(21)19-15-8-7-11-5-3-4-6-14(11)15/h3-6,9-10,15H,2,7-8H2,1H3,(H,18,20)(H,19,21)/t15-/m1/s1
• InChIKey: JNHVIZZBZVQCDT-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938025
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8619395
• LogD (pH = 7.4): 1.8618302
• Log P: 1.8619417
• 摩尔折射率: 83.2999 cm^3
• 极化性: 31.054634 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.63
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3