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

• ChemBase编号: 424256
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-21-12-15(10-11-18(21)22)19(23)20-16-8-5-9-17(16)24-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17H,5,8-9,13H2,1H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: ZWSDOLGWDVJJPG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.739722
• LogD (pH = 7.4): 1.7397232
• Log P: 1.7397232
• 摩尔折射率: 92.7986 cm^3
• 极化性: 35.433846 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5