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

• ChemBase编号: 194622
• 分子式: C17H20BrNO4
• 平均质量: 382.249
• 单一同位素质量: 381.05757013
• SMILES: C12(C(C(=O)Nc3ccc(Br)cc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C17H20BrNO4/c1-16(2)10-17(7-8-22-16)13(9-14(20)23-17)15(21)19-12-5-3-11(18)4-6-12/h3-6,13H,7-10H2,1-2H3,(H,19,21)
• InChIKey: SPWQOIWKUZRUDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250532
• PubChem CID: 2930156

理论计算性质

• Acid pKa: 13.763329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3133643
• LogD (pH = 7.4): 2.313364
• Log P: 2.3133643
• 摩尔折射率: 89.7162 cm^3
• 极化性: 34.65369 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