N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 648080
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)Cc2ccccc2)cn(c(=O)cc1)C
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)c1ccc(=O)n(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-21-14-16(11-12-19(21)24)20(25)22(13-15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-4,7-8,11-12,14,17-18,23H,5-6,9-10,13H2,1H3/t17-,18-/m1/s1
• InChIKey: MUJKYMYHAGZLJN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.57724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.764839
• LogD (pH = 7.4): 1.7648413
• Log P: 1.7648414
• 摩尔折射率: 97.5451 cm^3
• 极化性: 37.20367 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4