4-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 582240
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(ncc3)OC)C#N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-18(11-22)19(9-10-23-20)24-13-16-7-8-17(14-24)25(21(16)26)12-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: JKDQKCFIMWKJLM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6366668
• LogD (pH = 7.4): 2.6386175
• Log P: 2.6386425
• 摩尔折射率: 102.9853 cm^3
• 极化性: 38.999855 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.58
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4