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

• ChemBase编号: 832892
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-20-8-4-5-16(11-20)12-21(26)24-14-17-9-10-19(24)15-23(13-17)22(27)18-6-2-1-3-7-18/h1-8,11,17,19,25H,9-10,12-15H2/t17-,19+/m0/s1
• InChIKey: HRNOMYPUUNGPEH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4460628
• LogD (pH = 7.4): 2.4421756
• Log P: 2.4461129
• 摩尔折射率: 103.7753 cm^3
• 极化性: 39.68107 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3