3-[(2R,3R,6R)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 747013
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N2O/c23-19-6-2-4-16(20(19)24)12-26-13-18(15-3-1-5-17(27)11-15)22-21(26)14-7-9-25(22)10-8-14/h1-6,11,14,18,21-22,27H,7-10,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: WSNLEEKZEYFQKT-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.062379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5393861
• LogD (pH = 7.4): 2.2226791
• Log P: 3.4973168
• 摩尔折射率: 102.0627 cm^3
• 极化性: 39.035114 Å^3
• 极化表面积: 26.71 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: 2.95
• LOG S: -2.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3