[(2S,6S)-11-methoxy-4-[3-(trifluoromethyl)pyridin-2-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 684463
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ncccc1C(F)(F)F)ccc(c3)OC
• InChI: InChI=1S/C19H19F3N2O3/c1-26-12-4-5-13-15-8-24(9-18(15,10-25)11-27-16(13)7-12)17-14(19(20,21)22)3-2-6-23-17/h2-7,15,25H,8-11H2,1H3/t15-,18-/m1/s1
• InChIKey: QYLKGRSAZQHNAD-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[3-(trifluoromethyl)pyridin-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)-11-methoxy-4-[3-(trifluoromethyl)pyridin-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*)-7-methoxy-2-[3-(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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3459284
• LogD (pH = 7.4): 2.6201096
• Log P: 2.6251633
• 摩尔折射率: 93.8087 cm^3
• 极化性: 34.63376 Å^3
• 极化表面积: 54.82 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4