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

• ChemBase编号: 530844
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cc(O)ccc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N2O/c23-19-6-2-5-17(20(19)24)18-13-26(12-14-3-1-4-16(27)11-14)21-15-7-9-25(10-8-15)22(18)21/h1-6,11,15,18,21-22,27H,7-10,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: TZSHQAVPGIDKEL-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72784823
• LogD (pH = 7.4): 2.4411201
• Log P: 3.4787197
• 摩尔折射率: 102.0627 cm^3
• 极化性: 39.036995 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