(2S)-1-methyl-N-[3-(3-phenylpropanamido)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 787499
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(Nc1cc(NC(=O)CCc2ccccc2)ccc1)[C@H]1N(CCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)[C@@H]1CCCN1C)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-24-14-6-11-19(24)21(26)23-18-10-5-9-17(15-18)22-20(25)13-12-16-7-3-2-4-8-16/h2-5,7-10,15,19H,6,11-14H2,1H3,(H,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: HQHPOANCUZNHQY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methyl-N-[3-(3-phenylpropanamido)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-methyl-N-[3-(3-phenylpropanamido)phenyl]pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-methyl-N-{3-[(3-phenylpropanoyl)amino]phenyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.051389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3245165
• LogD (pH = 7.4): 2.9266832
• Log P: 3.2368274
• Molar Refractivity: 105.8222 cm^3
• Polarizability: 39.689713 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.29
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6