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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.28198
predicted
DeepCCS 1.0 (2019)
[M+H]+187.19917
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.51582
predicted
DeepCCS 1.0 (2019)
Wikipedia
M1
Predicted Properties
PropertyValueSource
Water Solubility0.569 mg/mLALOGPS
logP2.22ALOGPS
logP1.4Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.47Chemaxon
pKa (Strongest Basic)9.4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area117 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity105.85 m3·mol-1Chemaxon
Polarizability40.24 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon