(2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 725026
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-18(24)16-9-15(22-19(25)17-7-6-13(2)26-17)12-23(16)11-14-5-4-8-20-10-14/h4-8,10,15-16H,3,9,11-12H2,1-2H3,(H,21,24)(H,22,25)/t15-,16-/m0/s1
• InChIKey: KNRNGPPARRJOBJ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(5-methyl-2-thienyl)carbonyl]amino}-1-(pyridin-3-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0054251
• LogD (pH = 7.4): 1.5303106
• Log P: 1.5434325
• Molar Refractivity: 102.3181 cm^3
• Polarizability: 39.040966 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -2.23
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6