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

• ChemBase编号: 328021
• 分子式: C22H28F2N4
• 平均质量: 386.4813264
• 单一同位素质量: 386.22820336
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28F2N4/c1-13-17(14(2)26(3)25-13)11-28-12-18(16-5-4-6-19(23)20(16)24)22-21(28)15-7-9-27(22)10-8-15/h4-6,15,18,21-22H,7-12H2,1-3H3/t18-,21+,22+/m0/s1
• InChIKey: ILQJGGPHGJZFLI-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(trimethyl-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-[(trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 摩尔折射率: 118.7264 cm^3
• 极化性: 40.537277 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35640472
• LogD (pH = 7.4): 1.2505667
• Log P: 2.8958163

Provided by Chembridge

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.2