5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol

• ChemBase编号: 840965
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-27-22-9-5-17(10-21(22)26)13-25-14-18-4-8-20(25)15-24(12-18)11-16-2-6-19(23)7-3-16/h2-3,5-7,9-10,18,20,26H,4,8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: NYIHHTBSPOXWCC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.879479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37420633
• LogD (pH = 7.4): 2.538178
• Log P: 3.5427845
• 摩尔折射率: 105.7453 cm^3
• 极化性: 40.857418 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5