5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 621242
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2C3(OC(=O)C2)CCCCC3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C25H31N3O5/c29-20-15-19(24(33-20)11-5-2-6-12-24)21(30)28-13-9-18(10-14-28)25(22(31)26-23(32)27-25)16-17-7-3-1-4-8-17/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H2,26,27,31,32)
• InChIKey: KXTDSOTXLKJASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-{1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.164283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.039708
• LogD (pH = 7.4): 2.0389793
• Log P: 2.0397174
• Molar Refractivity: 119.3181 cm^3
• Polarizability: 46.8447 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.91
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4