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

• ChemBase编号: 193357
• 分子式: C16H18Br2N2O2
• 平均质量: 430.13432
• 单一同位素质量: 427.97350183
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)Nc1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)NC(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C
• InChI: InChI=1S/C16H18Br2N2O2/c1-14(2)15(3)6-7-16(14,11(18)12(15)21)13(22)20-10-5-4-9(17)8-19-10/h4-5,8,11H,6-7H2,1-3H3,(H,19,20,22)/t11-,15?,16?/m1/s1
• InChIKey: AVBXBGUDQFSJRL-VHWKEVPUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249267
• PubChem CID: 16398069

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.4492397
• LogD (pH = 7.4): 4.449478
• Log P: 4.4494934
• 摩尔折射率: 92.1137 cm^3
• 极化性: 35.215603 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
• Acid pKa: 11.933069
• 质子受体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds