(2S)-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

• ChemBase编号: 556776
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: N1(C(=O)[C@@H](O)C)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)[C@@H](O)C
• InChI: InChI=1S/C17H22FNO2/c1-10-7-12(3-6-16(10)18)13-8-14-4-5-15(9-13)19(14)17(21)11(2)20/h3,6-7,11,13-15,20H,4-5,8-9H2,1-2H3/t11-,13-,14+,15-/m0/s1
• InChIKey: FDVZGKOUHUPWOT-MHEUCROKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
• IUPAC传统名: (2S)-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
• 别名: (2S)-1-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 13.472869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6212242
• LogD (pH = 7.4): 2.6212237
• Log P: 2.6212242
• 摩尔折射率: 79.38 cm^3
• 极化性: 30.54893 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: 2.75
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2