(3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 748013
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17N3O4/c20-14-7-6-13(17-18-14)15(21)19-8-11(12(9-19)16(22)23)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,20)(H,22,23)/t11-,12+/m0/s1
• InChIKey: CJWCMRDYBBKRDH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.157625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89793915
• LogD (pH = 7.4): -2.6009288
• Log P: 0.46093032
• Molar Refractivity: 80.9714 cm^3
• Polarizability: 31.021173 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -1.91
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3