(1S,4S)-5-(4-tert-butylbenzoyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 782719
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(F)cccc1)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H23FN2O2/c1-22(2,3)15-10-8-14(9-11-15)20(26)24-13-16-12-19(24)21(27)25(16)18-7-5-4-6-17(18)23/h4-11,16,19H,12-13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: FRHCHKHQDXQKNZ-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097416
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.723981
• LogD (pH = 7.4): 3.723981
• Log P: 3.723981
• 摩尔折射率: 101.6328 cm^3
• 极化性: 38.64881 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: 4.81
• LOG S: -5.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3