(3S,4S)-1-(3-hydroxypyridine-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 537773
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1(C(=O)c2ncccc2O)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncccc1O
• InChI: InChI=1S/C14H18N2O4/c1-2-4-9-7-16(8-10(9)14(19)20)13(18)12-11(17)5-3-6-15-12/h3,5-6,9-10,17H,2,4,7-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
• InChIKey: SRGJZIHKKKDERT-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-hydroxypyridine-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(3-hydroxypyridine-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3-hydroxy-2-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.793824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.106396794
• LogD (pH = 7.4): -1.6800611
• Log P: 1.8244104
• Molar Refractivity: 71.6823 cm^3
• Polarizability: 27.471222 Å^3
• Polar Surface Area: 90.73 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: 1.36
• LOG S: -2.39
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4