4-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 469248
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-22(2,25)11-10-18-4-6-19(7-5-18)14-23-15-20-8-9-21(17-23)24(16-20)12-13-26-3/h4-7,20-21,25H,8-9,12-17H2,1-3H3/t20-,21+/m0/s1
• InChIKey: ROQRMFSRLMUFOA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• LogD (pH = 7.4): 0.79427534
• Log P: 2.6885188
• 摩尔折射率: 105.0205 cm^3
• 极化性: 41.601875 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.71599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69426423

Provided by Chembridge

• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1