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

• ChemBase编号: 698948
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)c1cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4/c1-12-6-18(24-11-23-12)26-10-17(14-7-15(21)9-16(22)8-14)20-19(26)13-2-4-25(20)5-3-13/h6-9,11,13,17,19-20H,2-5,10H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: HANVEWVOUDXZCY-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(6-methyl-4-pyrimidinyl)-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): 0.6336844
• LogD (pH = 7.4): 2.653459
• Log P: 3.1059892
• 摩尔折射率: 97.537 cm^3
• 极化性: 36.210934 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: 3.1
• LOG S: -3.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2