(1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 775839
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-11-16(10-25-14-5-6-15(25)9-23-17(26)8-14)24-18(27-11)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,23,26)/t14-,15+/m1/s1
• InChIKey: ROAAIBNSKYLOAY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.014634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04020806
• LogD (pH = 7.4): 1.8063496
• Log P: 2.525722
• 摩尔折射率: 103.4282 cm^3
• 极化性: 35.433693 Å^3
• 极化表面积: 58.37 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: 2.18
• LOG S: -3.83
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3