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

• ChemBase编号: 739728
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14-12-15(2)23(3)21(25)19(14)20(24)22-17-10-7-11-18(17)26-13-16-8-5-4-6-9-16/h4-6,8-9,12,17-18H,7,10-11,13H2,1-3H3,(H,22,24)/t17-,18-/m1/s1
• InChIKey: LBJSQQYAWVDSLO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3373458
• LogD (pH = 7.4): 2.3373463
• Log P: 2.3373463
• 摩尔折射率: 102.9748 cm^3
• 极化性: 39.11541 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: 2.42
• LOG S: -3.85
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5