N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 489557
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-13-11-16(19(23)21-14(13)2)20(24)22-17-9-6-10-18(17)25-12-15-7-4-3-5-8-15/h3-5,7-8,11,17-18H,6,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1
• InChIKey: MROJHUMVASDLGQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1136687
• LogD (pH = 7.4): 2.1135743
• Log P: 2.1136703
• 摩尔折射率: 98.0781 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5