1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one

• ChemBase编号: 597226
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H24FNO2/c1-12-9-13(3-6-17(12)19)14-10-15-4-5-16(11-14)20(15)18(21)7-8-22-2/h3,6,9,14-16H,4-5,7-8,10-11H2,1-2H3/t14-,15+,16-
• InChIKey: MNVNOIWTBJOCKW-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9325988
• LogD (pH = 7.4): 2.932599
• Log P: 2.932599
• 摩尔折射率: 84.3367 cm^3
• 极化性: 32.456135 Å^3
• 极化表面积: 29.54 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: 3.21
• LOG S: -4.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4