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

• ChemBase编号: 755735
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H22N2O2/c1-10-6-8-13(16(20)18(10)2)15(19)17-14-9-7-11-4-3-5-12(11)14/h6,8,11-12,14H,3-5,7,9H2,1-2H3,(H,17,19)/t11-,12-,14-/m0/s1
• InChIKey: GNLFYNQGUXLWTN-OBJOEFQTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.370499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4341232
• LogD (pH = 7.4): 1.4341238
• Log P: 1.4341238
• 摩尔折射率: 79.7865 cm^3
• 极化性: 29.948404 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: 1.66
• LOG S: -2.62
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 2