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

• ChemBase ID: 453363
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C1CCCC1)NC(=O)CO
• InChI: InChI=1S/C19H29N3O3S/c1-2-20-19(25)16-9-14(21-18(24)12-23)10-22(16)11-15-7-8-17(26-15)13-5-3-4-6-13/h7-8,13-14,16,23H,2-6,9-12H2,1H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: SYKSLOBJNKYBHY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07815399
• LogD (pH = 7.4): 1.1480434
• Log P: 1.2466816
• Molar Refractivity: 101.9021 cm^3
• Polarizability: 39.662582 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.97
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7