(1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 544066
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-12-3-1-11(2-4-12)9-21-10-16(19-20-21)17(24)22-13-5-6-14(22)8-15(23)7-13/h1-4,10,13-15,23H,5-9H2/t13-,14+,15+
• InChIKey: IZFBWCATAFRTNS-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4146389
• LogD (pH = 7.4): 1.414639
• Log P: 1.414639
• 摩尔折射率: 97.2529 cm^3
• 极化性: 32.25717 Å^3
• 极化表面积: 71.25 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: 1
• Log P: -0.37
• LOG S: -2.6
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3