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

• ChemBase编号: 412584
• 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)c1nc(ncc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)C
• InChI: InChI=1S/C20H22F2N4/c1-12-23-5-2-18(24-12)26-11-17(14-8-15(21)10-16(22)9-14)20-19(26)13-3-6-25(20)7-4-13/h2,5,8-10,13,17,19-20H,3-4,6-7,11H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: CXLMVXGTSHFHGV-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(2-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(2-methylpyrimidin-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9186697
• LogD (pH = 7.4): 3.1543958
• Log P: 3.625986
• 摩尔折射率: 97.5699 cm^3
• 极化性: 36.2123 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: 2.93
• LOG S: -3.29
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2