(3S,4S)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 339075
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C15H20N2O4/c1-3-5-10-8-17(9-11(10)15(20)21)14(19)13(18)12-6-4-7-16(12)2/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
• InChIKey: CCACJRQDCKKOQB-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2436676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.115569636
• LogD (pH = 7.4): -1.6102564
• Log P: 1.3930179
• Molar Refractivity: 76.7048 cm^3
• Polarizability: 29.32315 Å^3
• Polar Surface Area: 79.61 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: 0.14
• LOG S: -2.76
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 5