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

• ChemBase编号: 505984
• 分子式: C22H27FN4
• 平均质量: 366.4749832
• 单一同位素质量: 366.2219751
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4/c1-2-20-24-10-7-18(25-20)13-27-14-19(15-3-5-17(23)6-4-15)22-21(27)16-8-11-26(22)12-9-16/h3-7,10,16,19,21-22H,2,8-9,11-14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: OCRRJMXPRXSMJJ-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(2-ethyl-4-pyrimidinyl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06954534
• LogD (pH = 7.4): 1.8172483
• Log P: 3.3902974
• 摩尔折射率: 105.2588 cm^3
• 极化性: 40.588303 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.99
• LOG S: -2.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4