(1S,4S)-2-(2-fluorophenyl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 518868
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(c(c(cc1)OC)C)C)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c1-13-14(2)20(26-3)9-8-15(13)11-23-12-16-10-19(23)21(25)24(16)18-7-5-4-6-17(18)22/h4-9,16,19H,10-12H2,1-3H3/t16-,19-/m0/s1
• InChIKey: KZGBAWWJVTWRDR-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9253826
• LogD (pH = 7.4): 3.6657958
• Log P: 3.6915004
• 摩尔折射率: 99.1834 cm^3
• 极化性: 37.935177 Å^3
• 极化表面积: 32.78 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: 4.78
• LOG S: -2.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3