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

• ChemBase编号: 187218
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: [C@]12(C(=O)[C@](CN(C2)C)(CN(C1)C)CC(=O)OC(C)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C[C@]12CN(C)C[C@@](C2=O)(CN(C1)C)CC(=O)OC(C)C)C
• InChI: InChI=1S/C19H32N2O5/c1-13(2)25-15(22)7-18-9-20(5)11-19(17(18)24,12-21(6)10-18)8-16(23)26-14(3)4/h13-14H,7-12H2,1-6H3/t18-,19+
• InChIKey: NMJLENPWQKRQHH-KDURUIRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243128
• PubChem CID: 1212787

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7824241
• LogD (pH = 7.4): 0.8305153
• Log P: 1.1241231
• 摩尔折射率: 98.0352 cm^3
• 极化性: 38.9562 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