(2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 442176
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: N1(C(=O)Cc2sccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccs1)NC(=O)c1ccoc1
• InChI: InChI=1S/C18H21N3O4S/c1-2-19-18(24)15-8-13(20-17(23)12-5-6-25-11-12)10-21(15)16(22)9-14-4-3-7-26-14/h3-7,11,13,15H,2,8-10H2,1H3,(H,19,24)(H,20,23)/t13-,15-/m0/s1
• InChIKey: HYYQKVARKDHYDC-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(3-furoylamino)-1-(2-thienylacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5922506
• LogD (pH = 7.4): 0.5922505
• Log P: 0.59225065
• Molar Refractivity: 96.3126 cm^3
• Polarizability: 36.650463 Å^3
• Polar Surface Area: 91.65 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: 0.77
• LOG S: -2.6
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6