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

• ChemBase ID: 563179
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H15ClN2O4/c15-11-3-8(4-16-12(11)18)13(19)17-5-9(7-1-2-7)10(6-17)14(20)21/h3-4,7,9-10H,1-2,5-6H2,(H,16,18)(H,20,21)/t9-,10+/m0/s1
• InChIKey: PBULXVWCHMXKDV-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1481504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.197565
• LogD (pH = 7.4): -2.9031558
• Log P: 0.17039506
• Molar Refractivity: 75.8973 cm^3
• Polarizability: 28.785812 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: -0.83
• LOG S: -2.07
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3