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

• ChemBase编号: 852399
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(nc(c(o1)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C22H28N2O2/c1-14-20(23-22(26-14)19-5-3-4-6-21(19)25-2)13-24-12-17-8-15-7-16(9-17)11-18(24)10-15/h3-6,15-18H,7-13H2,1-2H3/t15-,16+,17+,18-
• InChIKey: YNUNNFISVKXCTD-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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): 0.51608896
• LogD (pH = 7.4): 2.0046623
• Log P: 3.8056889
• 摩尔折射率: 112.5516 cm^3
• 极化性: 40.472332 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.02
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3