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

• ChemBase编号: 562879
• 分子式: C20H24F2N4
• 平均质量: 358.4281664
• 单一同位素质量: 358.19690323
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)Cc1n(ccn1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24F2N4/c1-24-7-4-23-18(24)12-26-11-17(14-8-15(21)10-16(22)9-14)20-19(26)13-2-5-25(20)6-3-13/h4,7-10,13,17,19-20H,2-3,5-6,11-12H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: WDZAQSXKBJZMJP-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[(1-methyl-1H-imidazol-2-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): -0.47725034
• LogD (pH = 7.4): 1.5900315
• Log P: 2.3153973
• 摩尔折射率: 97.2603 cm^3
• 极化性: 37.029408 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: 2.33
• LOG S: -2.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3