2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 489278
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-19(14-25(22-16)9-10-26)13-23-11-17-7-8-20(23)15-24(12-17)21(27)18-5-3-2-4-6-18/h2-6,14,17,20,26H,7-13,15H2,1H3/t17-,20-/m1/s1
• InChIKey: WEOWFLPIUASXLA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94634265
• LogD (pH = 7.4): 0.7723225
• Log P: 1.2820452
• 摩尔折射率: 117.2011 cm^3
• 极化性: 40.34471 Å^3
• 极化表面积: 61.6 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: 0.41
• LOG S: -2.24
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5