Metabolite M-8
- Name
- M-8
- Description
- Not Available
- Structure
Structure for M-8
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 489.528
Monoisotopic: 489.189985601 - Chemical Formula
- C27H27N3O6
- InChI Key
- DFWOMDUVXAUTRY-QFIPXVFZSA-N
- InChI
- InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3/t22-/m0/s1
- IUPAC Name
- 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)O[C@H]2CCN(CC3=CC=CC=C3)C2)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.2697405 predictedDarkChem Lite v0.1.0 [M-H]- 206.333 predictedDeepCCS 1.0 (2019) [M+H]+ 216.1887405 predictedDarkChem Lite v0.1.0 [M+H]+ 208.16518 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.3481405 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.771 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 48059379
- ZINC
- ZINC000077286576
- Wikipedia
- M8
- Predicted Properties
Property Value Source Water Solubility 0.00512 mg/mL ALOGPS logP 4.19 ALOGPS logP 4.3 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 7.28 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 111.87 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 133.79 m3·mol-1 Chemaxon Polarizability 50.53 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 Yes Chemaxon