2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide

• ChemBase编号: 236462
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: C12(C(C(CC1NC(=O)c1cc(ncc1)F)CC2)(C)C)C
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C16H21FN2O/c1-15(2)11-4-6-16(15,3)12(9-11)19-14(20)10-5-7-18-13(17)8-10/h5,7-8,11-12H,4,6,9H2,1-3H3,(H,19,20)
• InChIKey: DWTPTHUKYWHLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide
• 别名: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide

登记号

• MDL号: MFCD22196594
• PubChem SID: 164292372
• PubChem CID: 61293457

理论计算性质

• Acid pKa: 13.64232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8745549
• LogD (pH = 7.4): 2.874557
• Log P: 2.8745573
• 摩尔折射率: 76.1603 cm^3
• 极化性: 28.892838 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.193

产品相关信息

• 纯度: 95%