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

• ChemBase ID: 665192
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H17ClN2O4/c1-2-3-8-6-17(7-10(8)14(20)21)13(19)9-4-11(15)12(18)16-5-9/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,18)(H,20,21)/t8-,10-/m1/s1
• InChIKey: KVPDHVJSKSNKFL-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2542667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47587842
• LogD (pH = 7.4): -2.2096303
• Log P: 0.79167056
• Molar Refractivity: 77.7519 cm^3
• Polarizability: 29.490364 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.68
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4