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

• ChemBase编号: 728030
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OCCO)Cc1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c26-12-13-27-23-10-7-20(8-11-23)14-24-15-21-6-9-22(18-24)25(17-21)16-19-4-2-1-3-5-19/h1-5,7-8,10-11,21-22,26H,6,9,12-18H2/t21-,22+/m0/s1
• InChIKey: XBDKOFGGVDTXJQ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0068474747
• LogD (pH = 7.4): 2.1252022
• Log P: 3.208548
• 摩尔折射率: 109.8403 cm^3
• 极化性: 43.092102 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: 2.51
• LOG S: -3.01
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7