Metabolite Vildagliptin M20.9 metabolite
- Name
- Vildagliptin M20.9 metabolite
- Description
- Not Available
- Structure
Structure for Vildagliptin M20.9 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 335.404
Monoisotopic: 335.184506297 - Chemical Formula
- C17H25N3O4
- InChI Key
- NNMZJVJNEUWKRS-FORAJHBGSA-N
- InChI
- InChI=1S/C17H25N3O4/c18-6-12-15(23)13(21)8-20(12)14(22)7-19-16-2-10-1-11(3-16)5-17(24,4-10)9-16/h10-13,15,19,21,23-24H,1-5,7-9H2/t10?,11?,12-,13?,15?,16?,17?/m1/s1
- IUPAC Name
- (2R)-3,4-dihydroxy-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile
- SMILES
- [H][C@@]1(C#N)C(O)C(O)CN1C(=O)CNC12CC3([H])CC([H])(CC(O)(C3)C1)C2
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.30907 predictedDeepCCS 1.0 (2019) [M+H]+ 170.66704 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.19917 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 10.6 mg/mL ALOGPS logP -0.66 ALOGPS logP -2.1 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 12.86 Chemaxon pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 84.41 m3·mol-1 Chemaxon Polarizability 35.14 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon