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

• ChemBase编号: 493054
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H30N2O3/c1-14-20(13-25-12-17-7-15-6-16(8-17)10-19(25)9-15)24-23(28-14)18-4-5-21(26-2)22(11-18)27-3/h4-5,11,15-17,19H,6-10,12-13H2,1-3H3/t15-,16+,17+,19-
• InChIKey: JXXQJIMCNVSOLQ-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3440228
• LogD (pH = 7.4): 1.8100097
• Log P: 3.6480176
• 摩尔折射率: 119.0148 cm^3
• 极化性: 42.97773 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: 4.08
• LOG S: -4.47
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3