(2R,3R,6R)-5-cyclopentanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 739767
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1CCCC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H26F2N2O/c22-16-9-15(10-17(23)11-16)18-12-25(21(26)14-3-1-2-4-14)19-13-5-7-24(8-6-13)20(18)19/h9-11,13-14,18-20H,1-8,12H2/t18-,19+,20+/m0/s1
• InChIKey: XPZFSMKNMDDJKK-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6583513
• LogD (pH = 7.4): 3.115989
• Log P: 3.3083797
• 摩尔折射率: 96.3416 cm^3
• 极化性: 37.109966 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2