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

• ChemBase编号: 408603
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: c1(nc(c(o1)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)F
• InChI: InChI=1S/C22H27FN2O2/c1-13-21(24-22(27-13)19-10-18(26-2)3-4-20(19)23)12-25-11-16-6-14-5-15(7-16)9-17(25)8-14/h3-4,10,14-17H,5-9,11-12H2,1-2H3/t14-,15+,16+,17-
• InChIKey: SLRGELYRIOWVRT-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[2-(2-fluoro-5-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-fluoro-5-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-fluoro-5-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): 0.6798573
• LogD (pH = 7.4): 2.1981454
• Log P: 3.948391
• 摩尔折射率: 112.768 cm^3
• 极化性: 40.11993 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: 4.59
• LOG S: -4.82
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3