N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 593491
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc([nH]c1=O)c1ccccc1)cccc2
• InChI: InChI=1S/C21H18N2O3/c24-18-12-14-8-4-5-9-15(14)19(18)23-21(26)16-10-11-17(22-20(16)25)13-6-2-1-3-7-13/h1-11,18-19,24H,12H2,(H,22,25)(H,23,26)/t18-,19+/m0/s1
• InChIKey: SUKZUPJVSUXYIT-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109094
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5125271
• LogD (pH = 7.4): 1.5117857
• Log P: 1.5125368
• 摩尔折射率: 100.0765 cm^3
• 极化性: 37.6546 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3