(2R,3R,6R)-3-(2,3-difluorophenyl)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 633232
• 分子式: C22H28F2N4
• 平均质量: 386.4813264
• 单一同位素质量: 386.22820336
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cn(nc1)C(C)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H28F2N4/c1-14(2)28-12-15(10-25-28)11-27-13-18(17-4-3-5-19(23)20(17)24)22-21(27)16-6-8-26(22)9-7-16/h3-5,10,12,14,16,18,21-22H,6-9,11,13H2,1-2H3/t18-,21+,22+/m0/s1
• InChIKey: UBTPOCCTGVTFNE-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(1-isopropylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36949334
• LogD (pH = 7.4): 2.1310117
• Log P: 3.3382678
• 摩尔折射率: 118.1526 cm^3
• 极化性: 40.692448 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.16
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4