(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 391950
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)COC
• InChI: InChI=1S/C16H25N3O3S/c1-4-17-16(21)13-7-12(18-15(20)10-22-3)8-19(13)9-14-11(2)5-6-23-14/h5-6,12-13H,4,7-10H2,1-3H3,(H,17,21)(H,18,20)/t12-,13-/m0/s1
• InChIKey: HLIZDBCMXPCHQV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0379977
• LogD (pH = 7.4): 0.412267
• Log P: 0.60036945
• Molar Refractivity: 90.2428 cm^3
• Polarizability: 34.94646 Å^3
• Polar Surface Area: 70.67 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: -0.15
• LOG S: -2.86
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7