(3S,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 851909
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-5-12-7-18(8-13(12)16(20)21)9-14-11(3)15(19)10(2)6-17-14/h6,12-13H,4-5,7-9H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-/m1/s1
• InChIKey: UEOUVWFPHVULPD-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5490587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7627833
• LogD (pH = 7.4): -0.77123266
• Log P: -0.76038873
• Molar Refractivity: 82.7207 cm^3
• Polarizability: 31.512632 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -5.15
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5