2-(2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 847256
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1([C@H]2CN(Cc3c(OCCO)cccc3)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)9-10-23-14-18-7-8-20(23)16-22(13-18)15-19-5-3-4-6-21(19)25-12-11-24/h3-6,9,18,20,24H,7-8,10-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: NSOWLHQSJHWXQQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0429767
• LogD (pH = 7.4): 1.1171671
• Log P: 2.8453212
• 摩尔折射率: 104.3459 cm^3
• 极化性: 40.61664 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7