N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 822708
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14-12-15(2)22-20(24)19(14)21(25)23-17-10-6-7-11-18(17)26-13-16-8-4-3-5-9-16/h3-5,8-9,12,17-18H,6-7,10-11,13H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m1/s1
• InChIKey: BWIJRVYYLUINIQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5582376
• LogD (pH = 7.4): 2.5581496
• Log P: 2.558239
• 摩尔折射率: 102.6791 cm^3
• 极化性: 39.11541 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5