Quinaprilat hydrateProduct ingredient for Quinaprilat

Name
Quinaprilat hydrate
Drug Entry
Quinaprilat

The active metabolite of the prodrug quinapril.

Accession Number
DBSALT002763
Structure
Synonyms
Not Available
UNII
3P66XFG826
CAS Number
1435786-09-6
Weight
Average: 428.485
Monoisotopic: 428.19473663
Chemical Formula
C23H28N2O6
InChI Key
OFYSYEOWQQCPEU-ZAFWUOJLSA-N
InChI
InChI=1S/C23H26N2O5.H2O/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30;/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30);1H2/t15-,19-,20-;/m0./s1
IUPAC Name
(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrate
SMILES
O.C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=CC=C2
ChemSpider
32702164
Predicted Properties
PropertyValueSource
Water Solubility0.0359 mg/mLALOGPS
logP0.81ALOGPS
logP0.3Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.07Chemaxon
pKa (Strongest Basic)7.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.94 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity110.44 m3·mol-1Chemaxon
Polarizability42.4 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon