3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide

• ChemBase ID: 836516
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)NCC)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCNC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C15H21N3O2/c1-2-17-15(20)18-7-6-12(10-18)8-11-4-3-5-13(9-11)14(16)19/h3-5,9,12H,2,6-8,10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: IEGMNTPLEVNJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide
• Synonyms: 3-[3-(aminocarbonyl)benzyl]-N-ethyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.86378473
• LogD (pH = 7.4): 0.8637855
• Log P: 0.8637855
• Molar Refractivity: 78.3683 cm^3
• Polarizability: 29.51333 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.32
• LOG S: -2.34
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4