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

• ChemBase编号: 859488
• 分子式: C19H14ClF3N2O2
• 平均质量: 394.7748696
• 单一同位素质量: 394.06959004
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(Cl)cccc1)C(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14ClF3N2O2/c20-14-3-1-2-4-15(14)25-13-9-16(18(25)27)24(10-13)17(26)11-5-7-12(8-6-11)19(21,22)23/h1-8,13,16H,9-10H2/t13-,16-/m0/s1
• InChIKey: ZLDINURNOQNTIO-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.123812
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5181158
• LogD (pH = 7.4): 3.5181158
• Log P: 3.518116
• 摩尔折射率: 93.529 cm^3
• 极化性: 34.774914 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: 4.15
• LOG S: -5.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2