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

• ChemBase编号: 415274
• 分子式: C20H18F3NO3
• 平均质量: 377.3570296
• 单一同位素质量: 377.1238781
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccccc1C(F)(F)F)cccc3
• InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)15-7-3-1-6-14(15)18(26)24-9-16-13-5-2-4-8-17(13)27-12-19(16,10-24)11-25/h1-8,16,25H,9-12H2/t16-,19-/m1/s1
• InChIKey: FVIZFKUGXIVSIF-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(trifluoromethyl)benzoyl]-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)-4-[2-(trifluoromethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[2-(trifluoromethyl)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.977186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.595998
• LogD (pH = 7.4): 2.595998
• Log P: 2.595998
• 摩尔折射率: 93.6321 cm^3
• 极化性: 34.742043 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3