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
- Cilazapril Cilazaprilat
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.8530662 predictedDarkChem Lite v0.1.0 [M-H]- 187.44962 predictedDeepCCS 1.0 (2019) [M-H]- 200.8530662 predictedDarkChem Lite v0.1.0 [M-H]- 187.44962 predictedDeepCCS 1.0 (2019) [M+H]+ 199.8518662 predictedDarkChem Lite v0.1.0 [M+H]+ 189.8076 predictedDeepCCS 1.0 (2019) [M+H]+ 199.8518662 predictedDarkChem Lite v0.1.0 [M+H]+ 189.8076 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.5039662 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.35976 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.5039662 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.35976 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C17309
- ChemSpider
- 58300
- ChEBI
- 81005
- ChEMBL
- CHEMBL2104578
- ZINC
- ZINC000004212489
- Wikipedia
- Cilazapril
- Predicted Properties
Property Value Source Water Solubility 2.82 mg/mL ALOGPS logP -0.48 ALOGPS logP -1.3 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) 7.66 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 110.18 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 101.05 m3·mol-1 Chemaxon Polarizability 40.55 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