N-[(3R,4S)-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 577607
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C15H24N4O4S/c1-4-5-12-8-18(9-13(12)17-24(3,22)23)15(21)10-19-14(20)7-6-11(2)16-19/h6-7,12-13,17H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: ZFYLXEFKESYLSP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1212679
• LogD (pH = 7.4): -1.1215459
• Log P: -1.1212643
• Molar Refractivity: 90.2139 cm^3
• Polarizability: 35.220497 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.37
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5