(3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 854235
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H22N2O3/c1-14-7-6-10-17-18(11-15(2)24-21(14)17)22(26)25-12-19(20(13-25)23(27)28)16-8-4-3-5-9-16/h3-11,19-20H,12-13H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
• InChIKey: GNNGXGRIXNDMMU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2,8-dimethylquinolin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.314928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.013111
• LogD (pH = 7.4): 0.31060517
• Log P: 2.9961832
• Molar Refractivity: 106.6773 cm^3
• Polarizability: 41.892704 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.44
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3