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

• ChemBase编号: 433537
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4/c1-2-17-10-19(25-12-24-17)27-11-18(14-7-15(22)9-16(23)8-14)21-20(27)13-3-5-26(21)6-4-13/h7-10,12-13,18,20-21H,2-6,11H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: GQMLPBVLCHQBHP-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-ethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-ethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(6-ethyl-4-pyrimidinyl)-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): 1.4207696
• LogD (pH = 7.4): 3.3595858
• Log P: 3.8065252
• 摩尔折射率: 102.1639 cm^3
• 极化性: 38.04418 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: 3.63
• LOG S: -3.99
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3