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

• ChemBase编号: 420916
• 分子式: C22H20ClFN2O2
• 平均质量: 398.8578032
• 单一同位素质量: 398.11973379
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(F)cccc1)C(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C22H20ClFN2O2/c23-15-8-6-14(7-9-15)22(10-3-11-22)21(28)25-13-16-12-19(25)20(27)26(16)18-5-2-1-4-17(18)24/h1-2,4-9,16,19H,3,10-13H2/t16-,19-/m0/s1
• InChIKey: PYKLMHHZIZALDG-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1076975
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.842978
• LogD (pH = 7.4): 3.842978
• Log P: 3.842978
• 摩尔折射率: 103.6974 cm^3
• 极化性: 40.11278 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: 4.82
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3