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

• ChemBase编号: 688084
• 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)c1cc(cc(c1)F)F
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H24F2N2O/c23-17-9-16(10-18(24)11-17)20-13-26(12-14-2-1-3-19(27)8-14)21-15-4-6-25(7-5-15)22(20)21/h1-3,8-11,15,20-22,27H,4-7,12-13H2/t20-,21-,22-/m1/s1
• InChIKey: UDTSYLJTZQSOJZ-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• IUPAC传统名: 3-{[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• 别名: 3-{[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.537968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71788806
• LogD (pH = 7.4): 2.4275846
• Log P: 3.473129
• 摩尔折射率: 102.0627 cm^3
• 极化性: 39.037838 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