Metabolite Genz-399240
- Name
- Genz-399240
- Description
- Not Available
- Structure
Structure for Genz-399240
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 406.479
Monoisotopic: 406.210386694 - Chemical Formula
- C21H30N2O6
- InChI Key
- CAIKLGVRBGPNAI-IIBYNOLFSA-N
- InChI
- InChI=1S/C21H30N2O6/c24-19(5-1-2-6-20(25)26)22-16(14-23-9-3-4-10-23)21(27)15-7-8-17-18(13-15)29-12-11-28-17/h7-8,13,16,21,27H,1-6,9-12,14H2,(H,22,24)(H,25,26)/t16-,21-/m1/s1
- IUPAC Name
- 5-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}pentanoic acid
- SMILES
- O[C@@H]([C@@H](CN1CCCC1)NC(=O)CCCCC(O)=O)C1=CC=C2OCCOC2=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.23686 predictedDeepCCS 1.0 (2019) [M+H]+ 197.65004 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.8112 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -1.7 Chemaxon pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) 8.17 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.33 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 106.22 m3·mol-1 Chemaxon Polarizability 43.68 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 Yes Chemaxon