1-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 781309
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18FN3O3/c18-14-3-1-12(2-4-14)13-5-8-21(11-13)16(23)7-10-20-9-6-15(22)19-17(20)24/h1-4,6,9,13H,5,7-8,10-11H2,(H,19,22,24)
• InChIKey: ZNAMZAILFUEKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[3-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7710433
• LogD (pH = 7.4): 0.7692055
• Log P: 0.77106684
• Molar Refractivity: 85.5896 cm^3
• Polarizability: 32.259182 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.22
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4