methyl (1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 354069
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-21-16(20)17-10-13-7-8-14(11-17)18(15(13)19)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZIBVAUKRRUEZBU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: methyl (1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: methyl (1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5184977
• LogD (pH = 7.4): 1.5184978
• Log P: 1.5184978
• 摩尔折射率: 78.0402 cm^3
• 极化性: 30.407362 Å^3
• 极化表面积: 49.85 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: 1.77
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3