3-[(2R,3R,6R)-5-[(2,4-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 717472
• 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(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H24F2N2O/c23-17-5-4-16(20(24)11-17)12-26-13-19(15-2-1-3-18(27)10-15)22-21(26)14-6-8-25(22)9-7-14/h1-5,10-11,14,19,21-22,27H,6-9,12-13H2/t19-,21+,22+/m0/s1
• InChIKey: IXEBDFXCDFVCSA-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.064516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5260959
• LogD (pH = 7.4): 2.2036483
• Log P: 3.4953785
• 摩尔折射率: 102.0627 cm^3
• 极化性: 39.037285 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: 3.08
• LOG S: -2.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3