(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate

• ChemBase ID: 312853
• Molecular Formular: C22H33N3O6
• Molecular Mass: 435.51392
• Monoisotopic Mass: 435.23693579
• SMILES: c1ccc(cc1)CC[C@H](N[C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)C(=O)OCC.O
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1.O
• InChI: InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
• InChIKey: JQRZBPFGBRIWSN-YOTVLOEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate
• IUPAC Traditional name: inhibace hydrate
• Synonyms: Cilazapril monohydrate (Inhibace)

Database IDs

• CAS Number: 92077-78-6

CALCULATED PROPERTIES

• Acid pKa: 3.4099488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.26813108
• LogD (pH = 7.4): -1.4383031
• Log P: -0.007882288
• Molar Refractivity: 110.5637 cm^3
• Polarizability: 43.8066 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: RAAS

Product Information

• Salt Data: Monohydrate