(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(6-methylpyridazin-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 737961
• 分子式: C20H22F2N4
• 平均质量: 356.4122864
• 单一同位素质量: 356.18125316
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4/c1-12-5-6-17(24-23-12)26-11-15(14-3-2-4-16(21)18(14)22)20-19(26)13-7-9-25(20)10-8-13/h2-6,13,15,19-20H,7-11H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: XSPOJWWSRSHZTG-CDHQVMDDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.665778
• LogD (pH = 7.4): 2.3739529
• Log P: 2.8320572
• 摩尔折射率: 98.5791 cm^3
• 极化性: 36.219673 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2