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

• ChemBase编号: 823727
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H30N2O2/c1-14-6-19(4-5-22(14)26-3)23-24-21(15(2)27-23)13-25-12-18-8-16-7-17(9-18)11-20(25)10-16/h4-6,16-18,20H,7-13H2,1-3H3/t16-,17+,18+,20-
• InChIKey: GFGJVVOCBZCZCS-NXWIVVFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[2-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

Provided by Chembridge

• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.02

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.00255
• LogD (pH = 7.4): 2.4470587
• Log P: 4.3191104
• 摩尔折射率: 117.5928 cm^3
• 极化性: 42.231796 Å^3
• 极化表面积: 38.5 Å^2