9,12-dioxa-1,3-diazadispiro[4.2.48.25]tetradecane-2,4-dione

• ChemBase ID: 239154
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: N1C(=O)NC2(C1=O)CCC1(OCCO1)CC2
• Canonical SMILES: O=C1NC(=O)NC21CCC1(CC2)OCCO1
• InChI: InChI=1S/C10H14N2O4/c13-7-9(12-8(14)11-7)1-3-10(4-2-9)15-5-6-16-10/h1-6H2,(H2,11,12,13,14)
• InChIKey: VJZBGDJWIYJHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,12-dioxa-1,3-diazadispiro[4.2.4^8.2^5]tetradecane-2,4-dione
• IUPAC Traditional name: 9,12-dioxa-1,3-diazadispiro[4.2.4^8.2^5]tetradecane-2,4-dione
• Synonyms: 9,12-dioxa-1,3-diazadispiro[4.2.4^{8}.2^{5}]tetradecane-2,4-dione

Database IDs

• MDL Number: MFCD09733201
• PubChem SID: 164295064
• PubChem CID: 16786445

CALCULATED PROPERTIES

• Acid pKa: 10.174281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34188932
• LogD (pH = 7.4): -0.3426016
• Log P: -0.34188023
• Molar Refractivity: 52.9911 cm^3
• Polarizability: 20.926771 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.161

Product Information

• Purity: 95%