N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 334434
• Molecular Formular: C28H34N2O4
• Molecular Mass: 462.58056
• Monoisotopic Mass: 462.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1ccccc1)CC1CCCCC1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H34N2O4/c31-17-16-29(20-22-10-4-1-5-11-22)25(32)18-28(24-14-8-3-9-15-24)19-26(33)30(27(28)34)21-23-12-6-2-7-13-23/h1,3-5,8-11,14-15,23,31H,2,6-7,12-13,16-21H2
• InChIKey: UIBYPMXFBPHKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• Synonyms: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-hydroxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3763998
• LogD (pH = 7.4): 3.3763998
• Log P: 3.3763998
• Molar Refractivity: 130.8805 cm^3
• Polarizability: 51.034058 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -4.78
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 9