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

• ChemBase编号: 661346
• 分子式: C20H24F2N4
• 平均质量: 358.4281664
• 单一同位素质量: 358.19690323
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cn(nc1)C)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24F2N4/c1-24-10-13(9-23-24)11-26-12-18(15-6-16(21)8-17(22)7-15)20-19(26)14-2-4-25(20)5-3-14/h6-10,14,18-20H,2-5,11-12H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: PLSHJXPFMHNUHN-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-methyl-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): -0.45729396
• LogD (pH = 7.4): 1.2891315
• Log P: 2.564885
• 摩尔折射率: 108.9852 cm^3
• 极化性: 37.02205 Å^3
• 极化表面积: 24.3 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: 1.76
• LOG S: -2.31
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3