1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 399065
• 分子式: C16H18FNO2
• 平均质量: 275.3180232
• 单一同位素质量: 275.13215704
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H18FNO2/c17-13-4-2-12(3-5-13)15(19)7-8-16(20)18-10-11-1-6-14(18)9-11/h2-5,11,14H,1,6-10H2/t11-,14-/m0/s1
• InChIKey: CGAUELJQSIQBLI-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.005537
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9404405
• LogD (pH = 7.4): 1.9404407
• Log P: 1.9404407
• 摩尔折射率: 73.7383 cm^3
• 极化性: 28.225962 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.97
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4