ethyl 2-[(1s,5s)-5-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

• ChemBase编号: 184588
• 分子式: C17H28N2O5
• 平均质量: 340.41462
• 单一同位素质量: 340.19982201
• SMILES: [C@]12(C(=O)[C@@](CN(C1)C)(CN(C2)C)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)C[C@]12CN(C)C[C@@](C2=O)(CN(C1)C)CC(=O)OCC
• InChI: InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3/t16-,17+
• InChIKey: VDCREDRRGMYFQC-CALCHBBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240498
• PubChem CID: 547039

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6155742
• LogD (pH = 7.4): -0.0026347912
• Log P: 0.29097307
• 摩尔折射率: 89.1976 cm^3
• 极化性: 35.288784 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 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