6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 739907
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)CC2)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CC2CC1CC2
• InChI: InChI=1S/C13H17N3O2/c14-12(17)11-4-2-9(15-13(11)18)7-16-6-8-1-3-10(16)5-8/h2,4,8,10H,1,3,5-7H2,(H2,14,17)(H,15,18)
• InChIKey: NMJUWQNZZUPPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.182717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3020384
• LogD (pH = 7.4): -1.5355399
• Log P: -0.65728205
• 摩尔折射率: 69.5836 cm^3
• 极化性: 25.963377 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.51
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3