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

• ChemBase ID: 771249
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-3-17-21-12(2)14(19(25)22-17)9-18(24)23-10-15(16(11-23)20(26)27)13-7-5-4-6-8-13/h4-8,15-16H,3,9-11H2,1-2H3,(H,26,27)(H,21,22,25)/t15-,16+/m0/s1
• InChIKey: YKBQHNZVSZEUQA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1886663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49264407
• LogD (pH = 7.4): -2.2104385
• Log P: 0.83703774
• Molar Refractivity: 100.2283 cm^3
• Polarizability: 38.100742 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.53
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5