(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 532893
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)C)NC(=O)CO
• InChI: InChI=1S/C15H23N3O3S/c1-3-16-15(21)13-6-11(17-14(20)9-19)7-18(13)8-12-5-4-10(2)22-12/h4-5,11,13,19H,3,6-9H2,1-2H3,(H,16,21)(H,17,20)/t11-,13-/m0/s1
• InChIKey: LUOZZQAUGBXNDD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(glycoloylamino)-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3841755
• LogD (pH = 7.4): -0.0456221
• Log P: 0.089682385
• Molar Refractivity: 85.5067 cm^3
• Polarizability: 33.048023 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.32
• LOG S: -2.61
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6