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

• ChemBase编号: 713717
• 分子式: C21H26F2N4
• 平均质量: 372.4547464
• 单一同位素质量: 372.21255329
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cn(nc1)CC)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N4/c1-2-27-12-14(10-24-27)11-26-13-19(16-7-17(22)9-18(23)8-16)21-20(26)15-3-5-25(21)6-4-15/h7-10,12,15,19-21H,2-6,11,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: XTPPWBYFNGYPQE-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-[(1-ethyl-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-ethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-ethyl-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): -0.07815681
• LogD (pH = 7.4): 1.6754068
• Log P: 2.9216928
• 摩尔折射率: 113.7338 cm^3
• 极化性: 38.857212 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: 2.3
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4