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

• ChemBase编号: 579292
• 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](OCc3ccccc3)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-16-11-15(12-19(23)21-16)20(24)22-17-9-6-10-18(17)25-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,17-18H,2,6,9-10,13H2,1H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1
• InChIKey: RKLISWRUDDWQQC-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2406397
• LogD (pH = 7.4): 2.2405307
• Log P: 2.2406423
• 摩尔折射率: 98.245 cm^3
• 极化性: 37.274353 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6