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

• ChemBase编号: 457347
• 分子式: C21H26F2N4
• 平均质量: 372.4547464
• 单一同位素质量: 372.21255329
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H26F2N4/c1-13-15(10-25(2)24-13)11-27-12-17(16-4-3-5-18(22)19(16)23)21-20(27)14-6-8-26(21)9-7-14/h3-5,10,14,17,20-21H,6-9,11-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: QHDOWVGPRREMRK-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(1,3-dimethyl-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-[(1,3-dimethylpyrazol-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-dimethyl-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): -0.43419835
• LogD (pH = 7.4): 1.2631164
• Log P: 2.696255
• 摩尔折射率: 113.5767 cm^3
• 极化性: 38.778294 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: 2.1
• LOG S: -2.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3