Metabolite M-1
- Name
- M-1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.412
Monoisotopic: 400.15140902 - Chemical Formula
- C20H22N3O6
- InChI Key
- CNJGUPFEVCNZIF-YJBOKZPZSA-N
- InChI
- InChI=1S/C20H22N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15,18,22H,7-8,10H2,1-3H3/q-1/t15-,18-/m0/s1
- IUPAC Name
- (3S)-3-[(4S)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyloxy]pyrrolidin-1-ide
- SMILES
- COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CC[N-]C1
- Reactions
- Barnidipine M-1
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.28198 predictedDeepCCS 1.0 (2019) [M+H]+ 187.19917 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.51582 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M1
- Predicted Properties
Property Value Source Water Solubility 0.569 mg/mL ALOGPS logP 2.22 ALOGPS logP 1.4 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 19.47 Chemaxon pKa (Strongest Basic) 9.4 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 117 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 105.85 m3·mol-1 Chemaxon Polarizability 40.24 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon