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

• ChemBase编号: 824282
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC[C@@H]1CNC2)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C20H27N3O2/c1-12-13(2)19(24-4)8-7-17(12)20-22-18(14(3)25-20)11-23-15-5-6-16(23)10-21-9-15/h7-8,15-16,21H,5-6,9-11H2,1-4H3/t15-,16+
• InChIKey: DTQSJZCSABTVNL-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[2-(4-methoxy-2,3-dimethylphenyl)-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): -0.16327277
• LogD (pH = 7.4): 1.0525359
• Log P: 3.0209122
• 摩尔折射率: 109.2216 cm^3
• 极化性: 38.879555 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.64
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4