4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

• ChemBase ID: 183871
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: [C@]12(C(=O)[C@@](CN(C1)C(=O)CCC(=O)O)(CNC2)C)C
• Canonical SMILES: OC(=O)CCC(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C13H20N2O4/c1-12-5-14-6-13(2,11(12)19)8-15(7-12)9(16)3-4-10(17)18/h14H,3-8H2,1-2H3,(H,17,18)/t12-,13+
• InChIKey: LUMFCIYHMZIEFB-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

Database IDs

• PubChem SID: 164239781
• PubChem CID: 928495

CALCULATED PROPERTIES

• Acid pKa: 4.108559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7739265
• LogD (pH = 7.4): -2.7984896
• Log P: -2.7653108
• Molar Refractivity: 67.4992 cm^3
• Polarizability: 26.62044 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds