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

• ChemBase编号: 837507
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1cccn(c1=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H20N2O2/c1-17-9-3-6-12(15(17)19)14(18)16-13-8-7-10-4-2-5-11(10)13/h3,6,9-11,13H,2,4-5,7-8H2,1H3,(H,16,18)/t10-,11-,13-/m0/s1
• InChIKey: VEGHQKIQGNZIFL-GVXVVHGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2320504
• LogD (pH = 7.4): 1.232051
• Log P: 1.232051
• 摩尔折射率: 73.9674 cm^3
• 极化性: 28.109314 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.01
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 2