2-fluoro-N-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}benzamide

• ChemBase编号: 357165
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c18-15-4-2-1-3-14(15)17(23)19-8-7-16(22)20-11-5-6-12(20)10-13(21)9-11/h1-4,11-13,21H,5-10H2,(H,19,23)/t11-,12+,13+
• InChIKey: RSDGQMKEUAMBAN-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.25448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38906068
• LogD (pH = 7.4): 0.38906032
• Log P: 0.38906088
• 摩尔折射率: 83.2548 cm^3
• 极化性: 31.684486 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4