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

• ChemBase ID: 411115
• Molecular Formular: C18H18FN3O5
• Molecular Mass: 375.3510232
• Monoisotopic Mass: 375.12304891
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=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)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN3O5/c1-9-12(16(24)21-18(27)20-9)6-15(23)22-7-13(14(8-22)17(25)26)10-3-2-4-11(19)5-10/h2-5,13-14H,6-8H2,1H3,(H,25,26)(H2,20,21,24,27)/t13-,14+/m0/s1
• InChIKey: SSVOTOJAGIJQCW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2034144
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3824735
• LogD (pH = 7.4): -3.0993764
• Log P: -0.067003205
• Molar Refractivity: 92.4374 cm^3
• Polarizability: 34.7329 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: 1.5
• LOG S: -3.22
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 4