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

• ChemBase编号: 633662
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: [C@@]12([C@H](CN(c3nc(C(F)(F)F)ccc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1cccc(n1)C(F)(F)F)cccc3
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)15-6-3-7-16(22-15)23-8-13-12-4-1-2-5-14(12)25-11-17(13,9-23)10-24/h1-7,13,24H,8-11H2/t13-,17-/m1/s1
• InChIKey: XTPKMEXAGFABSC-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.167885
• LogD (pH = 7.4): 3.168675
• Log P: 3.168685
• 摩尔折射率: 86.9735 cm^3
• 极化性: 32.077553 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.98
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3