(2R,3R,6R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 660552
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O/c1-27-20-8-4-17(5-9-20)21-15-26(14-16-2-6-19(24)7-3-16)22-18-10-12-25(13-11-18)23(21)22/h2-9,18,21-23H,10-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: KUOVLBKTQNECQR-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(4-fluorobenzyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12657487
• LogD (pH = 7.4): 1.4653603
• Log P: 3.8366516
• 摩尔折射率: 106.3286 cm^3
• 极化性: 41.291874 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.97
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4