(1R,3s,6r,8S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 520231
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H30N2O2/c1-3-26-21-6-4-19(5-7-21)23-24-22(15(2)27-23)14-25-13-18-9-16-8-17(10-18)12-20(25)11-16/h4-7,16-18,20H,3,8-14H2,1-2H3/t16-,17+,18+,20-
• InChIKey: QNLJZQDGHAUKAC-NXWIVVFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8521159
• LogD (pH = 7.4): 2.3074067
• Log P: 4.162497
• 摩尔折射率: 117.3002 cm^3
• 极化性: 42.309406 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3