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

• ChemBase ID: 337063
• Molecular Formular: C18H18FN3O5
• Molecular Mass: 375.3510232
• Monoisotopic Mass: 375.12304891
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN3O5/c1-10-6-22(18(27)20-16(10)24)9-15(23)21-7-13(14(8-21)17(25)26)11-2-4-12(19)5-3-11/h2-6,13-14H,7-9H2,1H3,(H,25,26)(H,20,24,27)/t13-,14+/m0/s1
• InChIKey: YGDQEURATJPWDC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0740137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1303215
• LogD (pH = 7.4): -2.807909
• Log P: 0.30825657
• Molar Refractivity: 91.3332 cm^3
• Polarizability: 34.73291 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: 0.76
• LOG S: -2.59
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4