4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193244
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H32N2O3/c1-15(2)10-12(11-16(3,4)21-15)20-13(22)19-9-8-18(7,14(23)24-19)17(19,5)6/h12,21H,8-11H2,1-7H3,(H,20,22)
• InChIKey: CUZDFAGGVFIPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249154
• PubChem CID: 3151893

理论计算性质

• Acid pKa: 15.272634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0490619
• LogD (pH = 7.4): -0.61264366
• Log P: 2.183254
• 摩尔折射率: 91.9066 cm^3
• 极化性: 37.04252 Å^3
• 极化表面积: 67.43 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