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

• ChemBase编号: 719976
• 分子式: C20H22F2N4
• 平均质量: 356.4122864
• 单一同位素质量: 356.18125316
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1nc(ncc1)C
• Canonical SMILES: Cc1nccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4/c1-12-23-8-5-17(24-12)26-11-15(14-3-2-4-16(21)18(14)22)20-19(26)13-6-9-25(20)10-7-13/h2-5,8,13,15,19-20H,6-7,9-11H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: ICEHFGPKBGBXPT-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-methylpyrimidin-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): 0.93191344
• LogD (pH = 7.4): 3.1632626
• Log P: 3.625986
• 摩尔折射率: 97.5699 cm^3
• 极化性: 36.211468 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2