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

• ChemBase编号: 470059
• 分子式: C22H20F4N2O
• 平均质量: 404.4006128
• 单一同位素质量: 404.15117615
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H20F4N2O/c23-13-4-5-15(18(25)10-13)22(29)28-11-16(14-2-1-3-17(24)19(14)26)21-20(28)12-6-8-27(21)9-7-12/h1-5,10,12,16,20-21H,6-9,11H2/t16-,20+,21+/m0/s1
• InChIKey: LUZVIQBUAMNRFG-ZLGUVYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.363176
• LogD (pH = 7.4): 3.6591516
• Log P: 3.7790244
• 摩尔折射率: 100.8437 cm^3
• 极化性: 37.47791 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2