[(2S,6S)-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 392798
• 分子式: C20H19F4NO2
• 平均质量: 381.3639728
• 单一同位素质量: 381.13519173
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cc(C(F)(F)F)cc(c1)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(F)cc(c1)C(F)(F)F)cccc3
• InChI: InChI=1S/C20H19F4NO2/c21-15-6-13(5-14(7-15)20(22,23)24)8-25-9-17-16-3-1-2-4-18(16)27-12-19(17,10-25)11-26/h1-7,17,26H,8-12H2/t17-,19-/m1/s1
• InChIKey: BYTNQKPXPKOYMF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[3-fluoro-5-(trifluoromethyl)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4575537
• LogD (pH = 7.4): 3.0654376
• Log P: 3.3821044
• 摩尔折射率: 93.5194 cm^3
• 极化性: 34.867912 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.25
• LOG S: -3.75
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4