3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol

• ChemBase编号: 832144
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(O)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25FN2O/c22-19-7-4-16(5-8-19)11-23-12-18-6-9-20(15-23)24(14-18)13-17-2-1-3-21(25)10-17/h1-5,7-8,10,18,20,25H,6,9,11-15H2/t18-,20+/m0/s1
• InChIKey: SVYPDKRIGLYUBN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• IUPAC传统名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.543463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28845713
• LogD (pH = 7.4): 2.4499092
• Log P: 3.5239446
• 摩尔折射率: 99.2821 cm^3
• 极化性: 38.341904 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.55
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4