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

• ChemBase编号: 184548
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: N1(C(=O)C(=O)OC)C[C@]2(C(=O)[C@@](C1)(CNC2)C)C
• Canonical SMILES: COC(=O)C(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C12H18N2O4/c1-11-4-13-5-12(2,10(11)17)7-14(6-11)8(15)9(16)18-3/h13H,4-7H2,1-3H3/t11-,12+
• InChIKey: NBXDILFSHNDOHK-TXEJJXNPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240458
• PubChem CID: 1787787

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.505076
• LogD (pH = 7.4): -0.8023117
• Log P: 0.21958318
• 摩尔折射率: 63.1699 cm^3
• 极化性: 25.034725 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 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