(1R,5S)-6-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 643571
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c1-12-17(11-24-10-13-3-2-4-16(24)9-13)23-18(25-12)14-5-7-15(8-6-14)19(20,21)22/h5-8,13,16H,2-4,9-11H2,1H3/t13-,16+/m1/s1
• InChIKey: JQLRQBZJHCPHDB-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1805239
• LogD (pH = 7.4): 2.8452182
• Log P: 4.286328
• 摩尔折射率: 100.1661 cm^3
• 极化性: 34.131523 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.46
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3