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

• ChemBase编号: 432573
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-26-22-10-8-18(11-21(22)25)12-23-13-19-7-9-20(16-23)24(15-19)14-17-5-3-2-4-6-17/h2-6,8,10-11,19-20,25H,7,9,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: FOQWDFWORYMZAH-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5275635
• LogD (pH = 7.4): 2.2669578
• Log P: 3.3541071
• 摩尔折射率: 105.5289 cm^3
• 极化性: 41.232407 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: 2.54
• LOG S: -2.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5