[(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 839335
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: N1(c2ncccc2F)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ncccc1F)cccc3
• InChI: InChI=1S/C17H17FN2O2/c18-14-5-3-7-19-16(14)20-8-13-12-4-1-2-6-15(12)22-11-17(13,9-20)10-21/h1-7,13,21H,8-11H2/t13-,17-/m1/s1
• InChIKey: JBLIQKMBJFGNID-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(3-fluoropyridin-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0310595
• LogD (pH = 7.4): 2.0474746
• Log P: 2.0476882
• 摩尔折射率: 81.5882 cm^3
• 极化性: 30.654041 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.45
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2