(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 650215
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N3O5/c1-11-5-3-4-6-13(11)14-8-21(9-15(14)18(25)26)16(23)10-22-7-12(2)17(24)20-19(22)27/h3-7,14-15H,8-10H2,1-2H3,(H,25,26)(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: FPPMZVFZIOHFAW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2086554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6315344
• LogD (pH = 7.4): -2.3496459
• Log P: 0.678976
• Molar Refractivity: 96.158 cm^3
• Polarizability: 36.71941 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4