(1S,7S)-7-amino-7-benzyl-8-oxo-hexahydro-1H-pyrazolidino[1,2-a]pyridazine-1-carbaldehyde

• ChemBase ID: 5108
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: [C@H]1(CCN2CC[C@@](C(=O)N12)(N)Cc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H]1CCN2N1C(=O)[C@](CC2)(N)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
• InChIKey: JVDDTUQPPBUQDD-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7S)-7-amino-7-benzyl-8-oxo-hexahydro-1H-pyrazolidino[1,2-a]pyridazine-1-carbaldehyde
• IUPAC Traditional name: (1S,7S)-7-amino-7-benzyl-8-oxo-tetrahydro-1H-pyrazolidino[1,2-a]pyridazine-1-carbaldehyde
• Synonyms: 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Database IDs

• PubChem SID: 160968538; 99443932
• PubChem CID: 5287789

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6670382
• LogD (pH = 7.4): -0.97422737
• Log P: -0.25220618
• Molar Refractivity: 75.5906 cm^3
• Polarizability: 29.679066 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.17
• LOG S: -1.31
• Solubility (Water): 1.33e+01 g/l

DETAILS

DrugBank - DB07461

Drug information: experimental