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

• ChemBase ID: 585239
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O4/c18-14-6-11(7-19-15(14)21)16(22)20-8-12(13(9-20)17(23)24)10-4-2-1-3-5-10/h1-7,12-13H,8-9H2,(H,19,21)(H,23,24)/t12-,13+/m0/s1
• InChIKey: PABKJISCKIBVNF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2292967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2547395
• LogD (pH = 7.4): -1.9824619
• Log P: 1.0363371
• Molar Refractivity: 88.6449 cm^3
• Polarizability: 33.50295 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.22
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3