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

• ChemBase编号: 858133
• 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)c1c(c(F)ccc1)F
• Canonical SMILES: Cn1ncc(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N4/c1-24-10-13(9-23-24)11-26-12-16(15-3-2-4-17(21)18(15)22)20-19(26)14-5-7-25(20)8-6-14/h2-4,9-10,14,16,19-20H,5-8,11-12H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: PQMVXCQBTVAUBE-NSISKUIASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4464911
• LogD (pH = 7.4): 1.3026268
• Log P: 2.564885
• 摩尔折射率: 108.9852 cm^3
• 极化性: 37.021214 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: 1.64
• LOG S: -2.21
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3