(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(oxane-4-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 515779
• 分子式: C20H26FNO2
• 平均质量: 331.4243432
• 单一同位素质量: 331.1947573
• SMILES: N1(C(=O)C2CCOCC2)[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)C1CCOCC1
• InChI: InChI=1S/C20H26FNO2/c1-13-10-15(2-5-19(13)21)16-11-17-3-4-18(12-16)22(17)20(23)14-6-8-24-9-7-14/h2,5,10,14,16-18H,3-4,6-9,11-12H2,1H3/t16-,17+,18-
• InChIKey: WUWWLDSDAZPFNT-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(oxane-4-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(oxane-4-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(tetrahydro-2H-pyran-4-ylcarbonyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 摩尔折射率: 91.9346 cm^3
• 极化性: 35.408443 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2907114
• LogD (pH = 7.4): 3.2907138
• Log P: 3.2907138

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.49