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

• ChemBase ID: 194622
• Molecular Formular: C17H20BrNO4
• Molecular Mass: 382.249
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC Traditional name: N-(4-bromophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

Database IDs

• PubChem SID: 164250532
• PubChem CID: 2930156

CALCULATED PROPERTIES

• Acid pKa: 13.763329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3133643
• LogD (pH = 7.4): 2.313364
• Log P: 2.3133643
• Molar Refractivity: 89.7162 cm^3
• Polarizability: 34.65369 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds