(1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 362332
• 分子式: C14H17ClFNO
• 平均质量: 269.7422832
• 单一同位素质量: 269.09827007
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H17ClFNO/c15-12-4-1-9(5-13(12)16)6-17-7-10-2-3-11(8-17)14(10)18/h1,4-5,10-11,14,18H,2-3,6-8H2/t10-,11+,14+
• InChIKey: LHIYHIVXWHZFFA-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-(4-chloro-3-fluorobenzyl)-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.50127023
• LogD (pH = 7.4): 2.1308372
• Log P: 2.47437
• 摩尔折射率: 70.3768 cm^3
• 极化性: 27.319014 Å^3
• 极化表面积: 23.47 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: 2.08
• LOG S: -1.94
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2