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

• ChemBase编号: 219588
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: C12(C(C(=O)NC3CCCCC3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H27NO4/c1-16(2)11-17(8-9-21-16)13(10-14(19)22-17)15(20)18-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,18,20)
• InChIKey: BIKCJVMIGIXVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275498
• PubChem CID: 16003730

理论计算性质

• Acid pKa: 15.56604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3263134
• LogD (pH = 7.4): 1.3263137
• Log P: 1.3263137
• 摩尔折射率: 81.5492 cm^3
• 极化性: 32.552967 Å^3
• 极化表面积: 64.63 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