(1S,4S)-2-(2-chlorophenyl)-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 846851
• 分子式: C20H16ClF3N2O2
• 平均质量: 408.8014496
• 单一同位素质量: 408.0852401
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1cc(C(F)(F)F)ccc1)C2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16ClF3N2O2/c21-15-6-1-2-7-16(15)26-14-10-17(19(26)28)25(11-14)18(27)9-12-4-3-5-13(8-12)20(22,23)24/h1-8,14,17H,9-11H2/t14-,17-/m0/s1
• InChIKey: OOGZZMYHEHRBEA-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-{[3-(trifluoromethyl)phenyl]acetyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.134791
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4982812
• LogD (pH = 7.4): 3.4982812
• Log P: 3.4982812
• 摩尔折射率: 97.5804 cm^3
• 极化性: 36.78824 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3