(3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 512390
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-4-18-13(2)10-15(19(24)22(18)3)20(25)23-11-16(17(12-23)21(26)27)14-8-6-5-7-9-14/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: YHOXIPXGOPWPKK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.256269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4537811
• LogD (pH = 7.4): -1.2750257
• Log P: 1.7193732
• Molar Refractivity: 103.4505 cm^3
• Polarizability: 38.95197 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4