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

• ChemBase编号: 495296
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C20H26N2O3/c1-13-17(12-22-11-14-5-4-6-16(22)9-14)21-20(25-13)15-7-8-18(23-2)19(10-15)24-3/h7-8,10,14,16H,4-6,9,11-12H2,1-3H3/t14-,16+/m1/s1
• InChIKey: WEFJKZWIDJTRMJ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0025135272
• LogD (pH = 7.4): 1.6681324
• Log P: 3.0931368
• 摩尔折射率: 107.1188 cm^3
• 极化性: 38.180534 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 3.21
• LOG S: -2.54
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3