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

• ChemBase编号: 497204
• 分子式: C21H24F2N4
• 平均质量: 370.4388664
• 单一同位素质量: 370.19690323
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4/c1-2-14-10-18(25-12-24-14)27-11-16(15-4-3-5-17(22)19(15)23)21-20(27)13-6-8-26(21)9-7-13/h3-5,10,12-13,16,20-21H,2,6-9,11H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: LLTZTNINBPMTRW-ZLGUVYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4339432
• LogD (pH = 7.4): 3.3684108
• Log P: 3.8065252
• 摩尔折射率: 102.1639 cm^3
• 极化性: 38.043346 Å^3
• 极化表面积: 32.26 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: 3.51
• LOG S: -3.89
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3