N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 96172
• 分子式: C23H20BrF3N4OS2
• 平均质量: 569.4603096
• 单一同位素质量: 568.02139994
• SMILES: N1(C2C(Sc3nnc(s3)NC(=O)c3cccc(c3)C(F)(F)F)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1nnc(s1)NC(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C23H20BrF3N4OS2/c24-18-15-10-17(19(18)31(12-15)11-13-5-2-1-3-6-13)33-22-30-29-21(34-22)28-20(32)14-7-4-8-16(9-14)23(25,26)27/h1-9,15,17-19H,10-12H2,(H,28,29,32)
• InChIKey: KZQUGOZMDNOEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
• 别名: N-{5-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)thio]-1,3,4-thiadiazol-2-yl}-3-(trifluoromethyl)benzamide

登记号

• MDL号: MFCD09259017
• PubChem SID: 162082821
• PubChem CID: 2781074

理论计算性质

• Acid pKa: 7.6897197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7245007
• LogD (pH = 7.4): 5.781588
• Log P: 5.7633276
• 摩尔折射率: 134.3276 cm^3
• 极化性: 49.396015 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false