1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 703566
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3cnccc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-17-12-23(19(26)21-17)15-7-5-13(6-8-15)18(25)22-10-2-4-16(22)14-3-1-9-20-11-14/h1,3,5-9,11,16H,2,4,10,12H2,(H,21,24,26)
• InChIKey: MJYDVQNNZUHQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63306844
• LogD (pH = 7.4): 0.6916228
• Log P: 0.7017717
• Molar Refractivity: 94.2591 cm^3
• Polarizability: 35.721478 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -1.2
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3