1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 359480
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C1(C(=O)NCC2(c3ccccc3)CCCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-2-22-14-16(13-18(22)23)19(24)21-15-20(11-7-4-8-12-20)17-9-5-3-6-10-17/h3,5-6,9-10,16H,2,4,7-8,11-15H2,1H3,(H,21,24)
• InChIKey: QLDKEGILLHZTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.903308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.422348
• LogD (pH = 7.4): 2.4223483
• Log P: 2.4223483
• Molar Refractivity: 94.9461 cm^3
• Polarizability: 37.067097 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.03
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5