[(2S,6S)-4-[6-methyl-4-(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: 772160
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: [C@@]12([C@H](CN(c3nc(cc(C(F)(F)F)c3)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nc(C)cc(c1)C(F)(F)F)cccc3
• InChI: InChI=1S/C19H19F3N2O2/c1-12-6-13(19(20,21)22)7-17(23-12)24-8-15-14-4-2-3-5-16(14)26-11-18(15,9-24)10-25/h2-7,15,25H,8-11H2,1H3/t15-,18-/m1/s1
• InChIKey: GHSNJKQLDNEWPM-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[6-methyl-4-(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-methyl-4-(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-methyl-4-(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): 1.6242236
• LogD (pH = 7.4): 2.8027284
• Log P: 2.9142048
• 摩尔折射率: 91.937 cm^3
• 极化性: 33.8213 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: 3.84
• LOG S: -5.14
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3