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

• ChemBase编号: 390110
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C19H25N3O3/c1-12-16(11-22-14-5-6-15(22)10-20-9-14)21-19(25-12)13-4-7-17(23-2)18(8-13)24-3/h4,7-8,14-15,20H,5-6,9-11H2,1-3H3/t14-,15+
• InChIKey: SBRAGRMOKMJUCL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[2-(3,4-dimethoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3451289
• LogD (pH = 7.4): -0.13062501
• Log P: 1.8363981
• 摩尔折射率: 105.6024 cm^3
• 极化性: 37.86596 Å^3
• 极化表面积: 59.76 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5