(1S,5R)-6-benzyl-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 710950
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(nc3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-9-22-18(10-21-14)20(26)23-12-16-7-8-17(13-23)24(19(16)25)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: BWWCDWLALWAFLV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83525515
• LogD (pH = 7.4): 0.83525676
• Log P: 0.83525676
• 摩尔折射率: 96.9928 cm^3
• 极化性: 37.225384 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3