(3S,4R)-4-(2-methylphenyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 583921
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)c2ncc(cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(nc1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-12-7-8-17(20-9-12)18(22)21-10-15(16(11-21)19(23)24)14-6-4-3-5-13(14)2/h3-9,15-16H,10-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: JXAQXVJZWGNAHM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-[(5-methylpyridin-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9904056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2277204
• LogD (pH = 7.4): -0.41682142
• Log P: 2.7494853
• Molar Refractivity: 90.6768 cm^3
• Polarizability: 34.387924 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: 1.96
• LOG S: -3.24
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3