(3S,4R)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 525571
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O5/c1-10-12(16(23)20-18(26)19-10)7-15(22)21-8-13(14(9-21)17(24)25)11-5-3-2-4-6-11/h2-6,13-14H,7-9H2,1H3,(H,24,25)(H2,19,20,23,26)/t13-,14+/m0/s1
• InChIKey: RAGUWUNSJRSXTH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2742233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4584292
• LogD (pH = 7.4): -3.1925569
• Log P: -0.20970514
• Molar Refractivity: 92.221 cm^3
• Polarizability: 34.964558 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.45
• LOG S: -3.04
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 4