2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 671533
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c24-15-17-3-1-16(2-4-17)11-21(25)23-13-18-5-6-20(23)14-22(12-18)19-7-9-26-10-8-19/h1-4,18-20,24H,5-15H2/t18-,20+/m0/s1
• InChIKey: YLAGQYXSZODFMO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (4-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.476646
• LogD (pH = 7.4): -1.0755404
• Log P: 0.86244565
• 摩尔折射率: 102.1441 cm^3
• 极化性: 39.803513 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4