(2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 433796
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(C)cccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O2/c1-3-22-21(26)19-13-17(14-24(19)18-10-6-7-11-18)23-20(25)12-16-9-5-4-8-15(16)2/h4-5,8-9,17-19H,3,6-7,10-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: NJXPJEFRPURSJR-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N-ethyl-4-{[(2-methylphenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011569146
• LogD (pH = 7.4): 1.7323755
• Log P: 2.3261783
• Molar Refractivity: 103.422 cm^3
• Polarizability: 40.358414 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: 1.83
• LOG S: -3.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6