N,N-dibutyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 193937
• 分子式: C19H33NO4
• 平均质量: 339.46962
• 单一同位素质量: 339.24095854
• SMILES: C12(C(C(=O)N(CCCC)CCCC)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)OC21CCOC(C2)(C)C)CCCC
• InChI: InChI=1S/C19H33NO4/c1-5-7-10-20(11-8-6-2)17(22)15-13-16(21)24-19(15)9-12-23-18(3,4)14-19/h15H,5-14H2,1-4H3
• InChIKey: OJMDJGREWFCSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dibutyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N,N-dibutyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

登记号

• PubChem SID: 164249847
• PubChem CID: 4315062

理论计算性质

• Acid pKa: 18.1136
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3985167
• LogD (pH = 7.4): 2.3985174
• Log P: 2.3985174
• 摩尔折射率: 93.1789 cm^3
• 极化性: 36.944874 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 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