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

• ChemBase编号: 710250
• 分子式: C20H18ClFN2O3
• 平均质量: 388.8199232
• 单一同位素质量: 388.09899835
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1ccc(F)cc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H18ClFN2O3/c1-27-18-7-6-14(9-16(18)21)24-15-10-17(20(24)26)23(11-15)19(25)8-12-2-4-13(22)5-3-12/h2-7,9,15,17H,8,10-11H2,1H3/t15-,17-/m0/s1
• InChIKey: YLMFKXORFJDLDJ-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1687355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6054635
• LogD (pH = 7.4): 2.6054635
• Log P: 2.6054635
• 摩尔折射率: 98.2863 cm^3
• 极化性: 37.900936 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: 4.08
• LOG S: -3.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3