(3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 443481
• Molecular Formular: C17H16FN3O5
• Molecular Mass: 361.3244432
• Monoisotopic Mass: 361.10739885
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16FN3O5/c1-20-6-13(14(22)19-17(20)26)15(23)21-7-11(12(8-21)16(24)25)9-3-2-4-10(18)5-9/h2-6,11-12H,7-8H2,1H3,(H,24,25)(H,19,22,26)/t11-,12+/m0/s1
• InChIKey: NKBXLOMKCXDBFU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.058021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4321452
• LogD (pH = 7.4): -3.1226735
• Log P: 0.021965846
• Molar Refractivity: 86.9658 cm^3
• Polarizability: 32.915424 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.67
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 3