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

• ChemBase ID: 330808
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O4/c1-11-19-8-13(17(23)20-11)7-16(22)21-9-14(15(10-21)18(24)25)12-5-3-2-4-6-12/h2-6,8,14-15H,7,9-10H2,1H3,(H,24,25)(H,19,20,23)/t14-,15+/m0/s1
• InChIKey: KOKZINDCTMMLDH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1338286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4475849
• LogD (pH = 7.4): -3.1488078
• Log P: -0.06557081
• Molar Refractivity: 89.7823 cm^3
• Polarizability: 34.433983 Å^3
• Polar Surface Area: 99.07 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: 0.8
• LOG S: -2.37
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4