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

• ChemBase编号: 819216
• 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)CC1CCC1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H32N2O2/c24-10-11-25-21-7-2-1-6-19(21)15-22-12-18-8-9-20(16-22)23(14-18)13-17-4-3-5-17/h1-2,6-7,17-18,20,24H,3-5,8-16H2/t18-,20+/m0/s1
• InChIKey: YGMSGPQWCUFPAX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1S*,5R*)-6-(cyclobutylmethyl)-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): -1.4647055
• LogD (pH = 7.4): 0.90691996
• Log P: 2.709221
• 摩尔折射率: 101.7707 cm^3
• 极化性: 40.119892 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: 2.49
• LOG S: -2.83
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7