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

• ChemBase编号: 754130
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1oc(cc1)C)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C17H17FN2O2/c1-11-6-7-13(22-11)10-19-9-12-8-16(19)17(21)20(12)15-5-3-2-4-14(15)18/h2-7,12,16H,8-10H2,1H3/t12-,16-/m0/s1
• InChIKey: COJUNGGJSMZBFE-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.33236
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6590862
• LogD (pH = 7.4): 2.07321
• Log P: 2.0821369
• 摩尔折射率: 80.1784 cm^3
• 极化性: 30.546938 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.34
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3