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

• ChemBase编号: 194412
• 分子式: C17H29NO4
• 平均质量: 311.41646
• 单一同位素质量: 311.20965841
• SMILES: C12(C(C(=O)N(CCC)CCC)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: CCCN(C(=O)C1CC(=O)OC21CCOC(C2)(C)C)CCC
• InChI: InChI=1S/C17H29NO4/c1-5-8-18(9-6-2)15(20)13-11-14(19)22-17(13)7-10-21-16(3,4)12-17/h13H,5-12H2,1-4H3
• InChIKey: PCSKXAUYICVDHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250322
• PubChem CID: 2928987

理论计算性质

• Acid pKa: 18.11376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5093794
• LogD (pH = 7.4): 1.50938
• Log P: 1.50938
• 摩尔折射率: 83.9769 cm^3
• 极化性: 33.27202 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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