(1S,4S)-2-(3,4-difluorophenyl)-5-[2-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 665462
• 分子式: C19H13F5N2O2
• 平均质量: 396.310736
• 单一同位素质量: 396.08971877
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(c(cc1)F)F)C(=O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1N([C@H]2C[C@@H]1N(C2)C(=O)c1ccccc1C(F)(F)F)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H13F5N2O2/c20-14-6-5-10(7-15(14)21)26-11-8-16(18(26)28)25(9-11)17(27)12-3-1-2-4-13(12)19(22,23)24/h1-7,11,16H,8-9H2/t11-,16-/m0/s1
• InChIKey: LFIYWIUOBQLLLX-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3,4-difluorophenyl)-5-[2-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3,4-difluorophenyl)-5-[2-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3,4-difluorophenyl)-5-[2-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.151844
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.199475
• LogD (pH = 7.4): 3.199475
• Log P: 3.199475
• 摩尔折射率: 89.157 cm^3
• 极化性: 32.460533 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2