N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 399223
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H24N2O2/c1-9-10(2)15(16(20)18-11(9)3)17(21)19-14-8-7-12-5-4-6-13(12)14/h12-14H,4-8H2,1-3H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
• InChIKey: BURONKQVWWZXTI-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,5,6-trimethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6971687
• LogD (pH = 7.4): 1.6971202
• Log P: 1.6971703
• 摩尔折射率: 83.4538 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.43
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 2