(1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 318429
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)F
• InChI: InChI=1S/C15H20FNO2/c1-19-13-4-5-14(16)12(6-13)9-17-7-10-2-3-11(8-17)15(10)18/h4-6,10-11,15,18H,2-3,7-9H2,1H3/t10-,11+,15+
• InChIKey: WOVASQXWSREZDG-HBYGRHMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-(2-fluoro-5-methoxybenzyl)-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.585285
• LogD (pH = 7.4): 1.1503075
• Log P: 1.7126541
• 摩尔折射率: 72.0352 cm^3
• 极化性: 27.927704 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3