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

• ChemBase编号: 409920
• 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)c1nccnc1C
• Canonical SMILES: Cc1nccnc1N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4/c1-12-20(24-8-7-23-12)26-11-15(14-3-2-4-16(21)17(14)22)19-18(26)13-5-9-25(19)10-6-13/h2-4,7-8,13,15,18-19H,5-6,9-11H2,1H3/t15-,18-,19-/m1/s1
• InChIKey: HYADNTJFIWKVDA-ATZDWAIDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(3-methyl-2-pyrazinyl)-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): 0.5240808
• LogD (pH = 7.4): 2.1924458
• Log P: 2.5941548
• 摩尔折射率: 96.5589 cm^3
• 极化性: 36.212887 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: 3.23
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2