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

• ChemBase编号: 387554
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-28-19-8-4-17(5-9-19)23(27)26-14-20(15-2-6-18(24)7-3-15)22-21(26)16-10-12-25(22)13-11-16/h2-9,16,20-22H,10-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: GPHTTZREXMLZKJ-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methoxybenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methoxybenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(4-methoxybenzoyl)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): 0.7156664
• LogD (pH = 7.4): 2.480982
• Log P: 3.1932473
• 摩尔折射率: 106.6577 cm^3
• 极化性: 40.83717 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3