1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 713854
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23FN2O2/c24-18-8-6-15(7-9-18)19-14-26(20-16-10-12-25(13-11-16)21(19)20)23(28)22(27)17-4-2-1-3-5-17/h1-9,16,19-21H,10-14H2/t19-,20+,21+/m0/s1
• InChIKey: GYDFEXKAEZDMIK-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.444947
• LogD (pH = 7.4): 2.971428
• Log P: 3.2105772
• 摩尔折射率: 105.136 cm^3
• 极化性: 40.427338 Å^3
• 极化表面积: 40.62 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: 2.94
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3