(3S,4S)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 516926
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C13H17N3O4/c1-2-3-8-6-16(7-9(8)13(19)20)12(18)10-4-5-11(17)15-14-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,17)(H,19,20)/t8-,9-/m1/s1
• InChIKey: VQQUXCSNKPXWSM-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1867642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9895783
• LogD (pH = 7.4): -2.7026916
• Log P: 0.34166566
• Molar Refractivity: 71.1484 cm^3
• Polarizability: 26.756306 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.16
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4