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

• ChemBase编号: 704731
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)O)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-19-5-2-15(3-6-19)11-20(24)22-13-16-1-4-18(22)14-21(12-16)17-7-9-25-10-8-17/h2-3,5-6,16-18,23H,1,4,7-14H2/t16-,18+/m0/s1
• InChIKey: RHVZFQUWQVKVLQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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}phenol

理论计算性质

JChem

• Acid pKa: 9.734533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0136173
• LogD (pH = 7.4): -0.6172738
• Log P: 0.70234525
• 摩尔折射率: 97.3091 cm^3
• 极化性: 37.953365 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3