Metabolite Diketopiperazine
- Name
- Diketopiperazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 248.281
Monoisotopic: 248.127325776 - Chemical Formula
- C12H16N4O2
- InChI Key
- LCXWQHWWTPOAFI-UWVGGRQHSA-N
- InChI
- InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1
- IUPAC Name
- (3S,9aS)-3-[(1H-imidazol-5-yl)methyl]-octahydro-1H-pyrido[1,2-a]pyrazine-1,4-dione
- SMILES
- [H][C@@]12CCCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O
- Reactions
- Trandolapril Diketopiperazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.1190089 predictedDarkChem Lite v0.1.0 [M-H]- 149.78044 predictedDeepCCS 1.0 (2019) [M+H]+ 163.9292089 predictedDarkChem Lite v0.1.0 [M+H]+ 152.13844 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.2702089 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.28453 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002053
- ChemSpider
- 58646
- ChEBI
- 90039
- Wikipedia
- Diketopiperazine
- Predicted Properties
Property Value Source Water Solubility 9.12 mg/mL ALOGPS logP -0.36 ALOGPS logP -1.1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 10.95 Chemaxon pKa (Strongest Basic) 6.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 64.45 m3·mol-1 Chemaxon Polarizability 24.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon