(2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 688500
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O2/c1-5-23-22(27)20-14-19(15-25(20)13-12-16(2)3)24-21(26)11-10-18-8-6-17(4)7-9-18/h6-9,12,19-20H,5,10-11,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: SJDKYNPECRFSMI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3868848
• LogD (pH = 7.4): 2.6637075
• Log P: 2.777291
• Molar Refractivity: 110.728 cm^3
• Polarizability: 42.69329 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -4.27
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8