2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 820369
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(c(CNC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c22-18-5-1-2-6-19(18)26-21-16(4-3-9-23-21)13-24-20(25)12-17-11-14-7-8-15(17)10-14/h1-9,14-15,17H,10-13H2,(H,24,25)/t14-,15+,17+/m1/s1
• InChIKey: HLWPOVUPZNMUGF-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.486444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.543506
• LogD (pH = 7.4): 3.54356
• Log P: 3.5435607
• 摩尔折射率: 98.1769 cm^3
• 极化性: 37.337887 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6