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

• ChemBase编号: 850978
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1ccc(C(F)(F)F)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(cc1)C(F)(F)F)cccc3
• InChI: InChI=1S/C20H20F3NO2/c21-20(22,23)15-7-5-14(6-8-15)9-24-10-17-16-3-1-2-4-18(16)26-13-19(17,11-24)12-25/h1-8,17,25H,9-13H2/t17-,19-/m1/s1
• InChIKey: VMEOJQCIDZXNAV-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[4-(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-{[4-(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-[4-(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): 0.16450359
• LogD (pH = 7.4): 1.8465196
• Log P: 3.2394025
• 摩尔折射率: 93.303 cm^3
• 极化性: 35.094112 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: 3.36
• LOG S: -3.71
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4