ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate

• ChemBase编号: 184163
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: N1(C(=O)C(=O)OCC)C[C@]2(C(=O)[C@@](C1)(CNC2)C)C
• Canonical SMILES: CCOC(=O)C(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C13H20N2O4/c1-4-19-10(17)9(16)15-7-12(2)5-14-6-13(3,8-15)11(12)18/h14H,4-8H2,1-3H3/t12-,13+
• InChIKey: VBLKVIXPCSFIQI-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate
• IUPAC传统名: ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate

登记号

• PubChem SID: 164240073
• PubChem CID: 1778945

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.148268
• LogD (pH = 7.4): -0.44550377
• Log P: 0.57639116
• 摩尔折射率: 67.9185 cm^3
• 极化性: 26.861761 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds