3-(2-fluorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 752495
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CCc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O/c1-19-10-13-6-8-15(19)12-20(11-13)17(21)9-7-14-4-2-3-5-16(14)18/h2-5,13,15H,6-12H2,1H3/t13-,15-/m1/s1
• InChIKey: LCFAMTXZIDDUPZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(2-fluorophenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6459971
• LogD (pH = 7.4): 1.099332
• Log P: 2.2558799
• 摩尔折射率: 81.6701 cm^3
• 极化性: 31.513689 Å^3
• 极化表面积: 23.55 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: 2.7
• LOG S: -3.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3