Metabolite 3'-OH-(S)-hexobarbital
- Name
- 3'-OH-(S)-hexobarbital
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 252.27
Monoisotopic: 252.111007003 - Chemical Formula
- C12H16N2O4
- InChI Key
- YHCGILGEMWNROZ-MYIOLCAUSA-N
- InChI
- InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)/t8?,12-/m0/s1
- IUPAC Name
- (5S)-5-(3-hydroxycyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
- SMILES
- [H]N1C(=O)N(C(=O)[C@](C1=O)(C1=C([H])C([H])(O)C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]
- Reactions
- Hexobarbital 3'-OH-(S)-hexobarbital
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.8567 predictedDeepCCS 1.0 (2019) [M+H]+ 163.71114 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.47868 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 8.17 mg/mL ALOGPS logP 0.21 ALOGPS logP 0.017 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 7.41 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 63.46 m3·mol-1 Chemaxon Polarizability 24.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon