2-(2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 571129
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2c(OCCO)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c24-9-12-26-21-4-2-1-3-18(21)15-22-13-17-5-6-20(22)16-23(14-17)19-7-10-25-11-8-19/h1-4,17,19-20,24H,5-16H2/t17-,20-/m1/s1
• InChIKey: DFNCAPJAMNGANB-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.516172
• LogD (pH = 7.4): -0.18727747
• Log P: 1.4452611
• 摩尔折射率: 103.7032 cm^3
• 极化性: 40.802704 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.28
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6