(1R,5S)-8-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 746428
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC[C@@H]1CNC2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C19H25N3O2/c1-3-23-18-7-5-4-6-16(18)19-21-17(13(2)24-19)12-22-14-8-9-15(22)11-20-10-14/h4-7,14-15,20H,3,8-12H2,1-2H3/t14-,15+
• InChIKey: IYWXLDTUXYRVMQ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82801217
• LogD (pH = 7.4): 0.38518852
• Log P: 2.3508773
• 摩尔折射率: 103.8878 cm^3
• 极化性: 37.19842 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.83
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5