(1R,3S,5S)-8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 374388
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c1-11-17(10-24-14-5-6-15(24)9-16(25)8-14)23-18(26-11)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,14-16,25H,5-6,8-10H2,1H3/t14-,15+,16+
• InChIKey: KZFKEOWRHLDDOK-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33446187
• LogD (pH = 7.4): 2.1058471
• Log P: 2.883577
• 摩尔折射率: 101.6186 cm^3
• 极化性: 34.80659 Å^3
• 极化表面积: 49.5 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: 2.99
• LOG S: -3.42
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3