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

• ChemBase编号: 780991
• 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)Cc1c(nc[nH]1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24F2N4/c1-12-18(24-11-23-12)10-26-9-17(14-6-15(21)8-16(22)7-14)20-19(26)13-2-4-25(20)5-3-13/h6-8,11,13,17,19-20H,2-5,9-10H2,1H3,(H,23,24)/t17-,19-,20-/m1/s1
• InChIKey: RHWSUFUKZJLIOB-MISYRCLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1850408
• LogD (pH = 7.4): 0.8943201
• Log P: 2.069926
• 摩尔折射率: 97.5056 cm^3
• 极化性: 37.033516 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.9
• LOG S: -2.43
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3