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

• ChemBase编号: 502493
• 分子式: C19H16ClF3N2O
• 平均质量: 380.7913496
• 单一同位素质量: 380.09032548
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc(C(F)(F)F)ccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16ClF3N2O/c20-15-6-1-2-7-16(15)25-14-9-17(18(25)26)24(11-14)10-12-4-3-5-13(8-12)19(21,22)23/h1-8,14,17H,9-11H2/t14-,17-/m0/s1
• InChIKey: HDHBHSIAKNDTHN-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0431046
• LogD (pH = 7.4): 4.1598096
• Log P: 4.16152
• 摩尔折射率: 93.1999 cm^3
• 极化性: 35.17845 Å^3
• 极化表面积: 23.55 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: 4.99
• LOG S: -3.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3