6-[(3S,4S)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 617519
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C14H15ClN2O4/c15-11-3-8(13(18)19)4-16-12(11)17-5-9(7-1-2-7)10(6-17)14(20)21/h3-4,7,9-10H,1-2,5-6H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1
• InChIKey: QNYIQFOZFAPJTJ-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3S,4S)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[(3S*,4S*)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.4999945
• LogD (pH = 7.4): -4.457038
• Log P: 1.1464503
• Molar Refractivity: 76.1501 cm^3
• Polarizability: 28.746056 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.8767648
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.58
• LOG S: -3.27
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5