3-[(2R,3R,6R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 852628
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)F
• InChI: InChI=1S/C23H27FN2O2/c1-28-19-5-6-21(24)17(12-19)13-26-14-20(16-3-2-4-18(27)11-16)23-22(26)15-7-9-25(23)10-8-15/h2-6,11-12,15,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: SFEUSOGXFRZXQV-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(2-fluoro-5-methoxybenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.087119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.124288395
• LogD (pH = 7.4): 1.7407584
• Log P: 3.1746824
• 摩尔折射率: 108.3095 cm^3
• 极化性: 41.892536 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.98
• LOG S: -2.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4