1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 837350
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(=O)[nH]cn1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)Cl)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17ClN4O3/c18-12-2-1-3-14(7-12)22-9-11(6-16(22)24)17(25)19-5-4-13-8-15(23)21-10-20-13/h1-3,7-8,10-11H,4-6,9H2,(H,19,25)(H,20,21,23)
• InChIKey: MIKPLRIFDTXKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12270112
• LogD (pH = 7.4): -0.12619084
• Log P: -0.122627795
• Molar Refractivity: 93.3679 cm^3
• Polarizability: 35.180447 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.78
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5