(3S,4S)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 780675
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C15H20N2O4/c1-2-5-11-8-17(9-12(11)15(20)21)14(19)10-16-7-4-3-6-13(16)18/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,20,21)/t11-,12-/m1/s1
• InChIKey: IVUQTOKKSIHBDU-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2-oxopyridin-1-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-oxo-1(2H)-pyridinyl)acetyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3252068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80349785
• LogD (pH = 7.4): -2.547008
• Log P: 0.39749038
• Molar Refractivity: 77.9427 cm^3
• Polarizability: 29.407845 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -1.88
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 5