2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 604280
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H22FNO4/c1-12-7-13(3-6-17(12)22)14-8-15-4-5-16(9-14)23(15)21(25)19-10-18(24)20(26-2)11-27-19/h3,6-7,10-11,14-16H,4-5,8-9H2,1-2H3/t14-,15+,16-
• InChIKey: FASJMSJUYXKMAS-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1778622
• LogD (pH = 7.4): 3.1778626
• Log P: 3.1778626
• 摩尔折射率: 100.4996 cm^3
• 极化性: 37.574764 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3