N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 473709
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H24N2O2/c1-10(2)14-9-7-13(16(20)18-14)17(21)19-15-8-6-11-4-3-5-12(11)15/h7,9-12,15H,3-6,8H2,1-2H3,(H,18,20)(H,19,21)/t11-,12-,15-/m0/s1
• InChIKey: VQLUYFNKHWKYNT-HUBLWGQQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.09794
• LogD (pH = 7.4): 2.0977478
• Log P: 2.0979428
• 摩尔折射率: 83.8854 cm^3
• 极化性: 31.788311 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3