N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193209
• 分子式: C16H19BrN2O2
• 平均质量: 351.23826
• 单一同位素质量: 350.06298986
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,8-11(15)20)13(21)19-12-5-4-10(17)9-18-12/h4-5,9H,6-8H2,1-3H3,(H,18,19,21)
• InChIKey: WTCQLVSOOGGDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249119
• PubChem CID: 2920242

理论计算性质

• Acid pKa: 11.95246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6243103
• LogD (pH = 7.4): 3.62455
• Log P: 3.624565
• 摩尔折射率: 84.741 cm^3
• 极化性: 32.3219 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds