3-(4-hydroxyphenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 466815
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-21-9-5-17(6-10-21)7-11-22(27)25-14-18-4-8-20(16-25)24(13-18)15-19-3-1-2-12-23-19/h1-3,5-6,9-10,12,18,20,26H,4,7-8,11,13-16H2/t18-,20-/m1/s1
• InChIKey: QVDHFGDRKWAOJW-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 4-{3-oxo-3-[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.507157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74923235
• LogD (pH = 7.4): 2.2024872
• Log P: 2.3978853
• 摩尔折射率: 105.3681 cm^3
• 极化性: 41.16077 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5