1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 633629
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@@H](C1)C2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C16H20FNO2/c17-14-7-11(4-5-15(14)19)8-16(20)18-9-12-2-1-3-13(6-12)10-18/h4-5,7,12-13,19H,1-3,6,8-10H2
• InChIKey: BEDXDGMKAYPIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1R*,5R*)-3-azabicyclo[3.3.1]non-3-yl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.651161
• LogD (pH = 7.4): 2.6112456
• Log P: 2.6516948
• 摩尔折射率: 75.0625 cm^3
• 极化性: 28.771492 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2