4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase编号: 651216
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c23-17-5-1-14(2-6-17)19-13-25(22(27)16-3-7-18(26)8-4-16)20-15-9-11-24(12-10-15)21(19)20/h1-8,15,19-21,26H,9-13H2/t19-,20+,21+/m0/s1
• InChIKey: VMSOZDYVIUOMHD-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.594142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.573368
• LogD (pH = 7.4): 2.3034441
• Log P: 2.612599
• 摩尔折射率: 102.1754 cm^3
• 极化性: 38.927208 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2