[(3S,7S)-5-[4-(trifluoromethyl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 759388
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)16-7-5-14(6-8-16)19(27)25-10-17-11-28-18-4-2-1-3-15(18)9-20(17,12-25)13-26/h1-8,17,26H,9-13H2/t17-,20-/m0/s1
• InChIKey: WUHOGYOSZLWZBJ-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-[4-(trifluoromethyl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-[4-(trifluoromethyl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[4-(trifluoromethyl)benzoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.926216
• LogD (pH = 7.4): 2.9262161
• Log P: 2.9262161
• 摩尔折射率: 98.2883 cm^3
• 极化性: 36.561234 Å^3
• 极化表面积: 49.77 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: 3.0
• LOG S: -4.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3