(3S,9S)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,6,8,12-tetrone

• ChemBase ID: 290066
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: O=C1CC[C@@H]2N1C(=O)[C@H]1N(C2=O)C(=O)CC1
• Canonical SMILES: O=C1[C@@H]2CCC(=O)N2C(=O)[C@H]2N1C(=O)CC2
• InChI: InChI=1S/C10H10N2O4/c13-7-3-1-5-9(15)12-6(2-4-8(12)14)10(16)11(5)7/h5-6H,1-4H2/t5-,6-/m0/s1
• InChIKey: TXFYQWADOFKHHB-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9S)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,6,8,12-tetrone
• IUPAC Traditional name: (3S,9S)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,6,8,12-tetrone
• Synonyms: (5aS,10aS)-Tetrahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH)-tetraone

Database IDs

• CAS Number: 14842-41-2
• PubChem SID: 180675597
• PubChem CID: 667651

CALCULATED PROPERTIES

• Acid pKa: 14.496022
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3554313
• LogD (pH = 7.4): -1.3554314
• Log P: -1.3554313
• Molar Refractivity: 50.02 cm^3
• Polarizability: 19.729876 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%