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

• ChemBase编号: 186779
• 分子式: C19H28N2O7
• 平均质量: 396.43482
• 单一同位素质量: 396.18965125
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)CC(=O)OCC)C2)(CN(C(=O)CC(=O)OCC)C1)C)C
• Canonical SMILES: CCOC(=O)CC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CC(=O)OCC
• InChI: InChI=1S/C19H28N2O7/c1-5-27-15(24)7-13(22)20-9-18(3)11-21(12-19(4,10-20)17(18)26)14(23)8-16(25)28-6-2/h5-12H2,1-4H3/t18-,19+
• InChIKey: PXMXWNLGZXIUAR-KDURUIRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242689
• PubChem CID: 650846

理论计算性质

• Acid pKa: 13.3198595
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51389813
• LogD (pH = 7.4): 0.51389766
• Log P: 0.28056484
• 摩尔折射率: 97.8954 cm^3
• 极化性: 38.459282 Å^3
• 极化表面积: 110.29 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