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

• ChemBase编号: 865991
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-21-10-7-17(8-11-21)12-22(26)24-15-19-6-9-20(16-24)23(14-19)13-18-4-2-1-3-5-18/h1-5,7-8,10-11,19-20,25H,6,9,12-16H2/t19-,20-/m1/s1
• InChIKey: UAWMCSLASNXRQM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.551192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12297587
• LogD (pH = 7.4): 1.8469157
• Log P: 2.821753
• 摩尔折射率: 103.4462 cm^3
• 极化性: 40.225822 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4