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

• ChemBase编号: 615877
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc3cc(C)ccc3nc1C)cccc2
• InChI: InChI=1S/C21H20N2O2/c1-12-7-8-18-15(9-12)10-17(13(2)22-18)21(25)23-20-16-6-4-3-5-14(16)11-19(20)24/h3-10,19-20,24H,11H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: PQVUOBFTRHBSLP-VQTJNVASSA-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]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.202874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0281885
• LogD (pH = 7.4): 3.0436018
• Log P: 3.043802
• 摩尔折射率: 97.142 cm^3
• 极化性: 38.3298 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2