Metabolite Cilazaprilat

Name
Cilazaprilat
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 389.4455
Monoisotopic: 389.195070989
Chemical Formula
C20H27N3O5
InChI Key
UVAUYSRYXACKSC-ULQDDVLXSA-N
InChI
InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1
IUPAC Name
(1S,9S)-9-{[(1S)-1-carboxy-3-phenylpropyl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
SMILES
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-7689000000-582ad8c77e0a77399370
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-b18c34add0b3961b9e7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-aaedb12a8cfe62dd698f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0039000000-cd13fd2259af92abd804
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002o-0189000000-204292485223a27bf62c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-2693000000-b27a507797e227347dc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0043-2792000000-843f7ad2c2ddb3aa20e6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-b18c34add0b3961b9e7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-aaedb12a8cfe62dd698f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0039000000-cd13fd2259af92abd804
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002o-0189000000-204292485223a27bf62c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-2693000000-b27a507797e227347dc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0043-2792000000-843f7ad2c2ddb3aa20e6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.8530662
predicted
DarkChem Lite v0.1.0
[M-H]-187.44962
predicted
DeepCCS 1.0 (2019)
[M-H]-200.8530662
predicted
DarkChem Lite v0.1.0
[M-H]-187.44962
predicted
DeepCCS 1.0 (2019)
[M+H]+199.8518662
predicted
DarkChem Lite v0.1.0
[M+H]+189.8076
predicted
DeepCCS 1.0 (2019)
[M+H]+199.8518662
predicted
DarkChem Lite v0.1.0
[M+H]+189.8076
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.5039662
predicted
DarkChem Lite v0.1.0
[M+Na]+196.35976
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.5039662
predicted
DarkChem Lite v0.1.0
[M+Na]+196.35976
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C17309
ChemSpider
58300
ChEBI
81005
ChEMBL
CHEMBL2104578
ZINC
ZINC000004212489
Wikipedia
Cilazapril
Predicted Properties
PropertyValueSource
Water Solubility2.82 mg/mLALOGPS
logP-0.48ALOGPS
logP-1.3Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.17Chemaxon
pKa (Strongest Basic)7.66Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area110.18 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.05 m3·mol-1Chemaxon
Polarizability40.55 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon