N-[3-(3-methylphenyl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 549909
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCCc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O2/c1-13(2)20-12-16(11-17(20)21)18(22)19-9-5-8-15-7-4-6-14(3)10-15/h4,6-7,10,13,16H,5,8-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: VUIADRNSLKBANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-N-[3-(3-methylphenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.001791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1839595
• LogD (pH = 7.4): 2.1839595
• Log P: 2.1839595
• Molar Refractivity: 88.1366 cm^3
• Polarizability: 34.035713 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.23
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6