N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 592031
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)C1CNCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C1CNCC1)C(C)C
• InChI: InChI=1S/C16H24N2O/c1-12(2)18(16(19)15-7-8-17-10-15)11-14-6-4-5-13(3)9-14/h4-6,9,12,15,17H,7-8,10-11H2,1-3H3
• InChIKey: WXZMMEIPRMHYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-isopropyl-N-[(3-methylphenyl)methyl]pyrrolidine-3-carboxamide
• Synonyms: N-isopropyl-N-(3-methylbenzyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9912662
• LogD (pH = 7.4): -0.62180245
• Log P: 2.243258
• Molar Refractivity: 78.7571 cm^3
• Polarizability: 30.682917 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.19
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4