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

• ChemBase ID: 338618
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-16(22)13-9-12(10-20(13)15(21)7-8-24-3)19-17(23)14-6-5-11(2)25-14/h5-6,12-13H,4,7-10H2,1-3H3,(H,18,22)(H,19,23)/t12-,13-/m0/s1
• InChIKey: XNIHCWLJFMDSRZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32641724
• LogD (pH = 7.4): 0.32641724
• Log P: 0.32641727
• Molar Refractivity: 95.2864 cm^3
• Polarizability: 36.33831 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.43
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7