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

• ChemBase编号: 412939
• 分子式: C20H16ClF3N2O3
• 平均质量: 424.8008496
• 单一同位素质量: 424.08015472
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)Cl)[C@@H](C2)C1)C(=O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1ccccc1C(F)(F)F)Cl
• InChI: InChI=1S/C20H16ClF3N2O3/c1-29-17-7-6-11(21)8-15(17)26-12-9-16(19(26)28)25(10-12)18(27)13-4-2-3-5-14(13)20(22,23)24/h2-8,12,16H,9-10H2,1H3/t12-,16-/m0/s1
• InChIKey: JGWUBYGEESGXRC-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105524
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3604445
• LogD (pH = 7.4): 3.3604445
• Log P: 3.3604445
• 摩尔折射率: 99.9922 cm^3
• 极化性: 37.32215 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2