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

• ChemBase编号: 539331
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C#N)ccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O/c21-11-17-7-4-8-19(22-17)23-13-16-9-10-18(14-23)24(20(16)25)12-15-5-2-1-3-6-15/h1-8,16,18H,9-10,12-14H2/t16-,18+/m0/s1
• InChIKey: HQMXJPSUZMAQCW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1818721
• LogD (pH = 7.4): 3.1821604
• Log P: 3.1821642
• 摩尔折射率: 96.1501 cm^3
• 极化性: 36.480995 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3