N-(4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide

• ChemBase编号: 789045
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(NC(=O)C)cc1)Cc1ncccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-16(27)24-19-8-5-17(6-9-19)12-25-13-18-7-10-21(15-25)26(22(18)28)14-20-4-2-3-11-23-20/h2-6,8-9,11,18,21H,7,10,12-15H2,1H3,(H,24,27)/t18-,21+/m0/s1
• InChIKey: NRYUZWCBFYCFQH-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1S*,5R*)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83083874
• LogD (pH = 7.4): 0.9192836
• Log P: 1.4982953
• 摩尔折射率: 108.9419 cm^3
• 极化性: 41.747814 Å^3
• 极化表面积: 65.54 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: 0.64
• LOG S: -1.21
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5