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

• ChemBase编号: 451903
• 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(n(nc1)C)C
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H26F2N4/c1-13-15(10-24-25(13)2)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: BHPNXGHODGIZDA-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(1,5-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-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1,5-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): -0.38365564
• LogD (pH = 7.4): 1.304443
• Log P: 2.7644463
• 摩尔折射率: 114.1349 cm^3
• 极化性: 38.779713 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