(2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide

• ChemBase ID: 633058
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)COC)C1)C/C=C/C
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)C/C=C/C
• InChI: InChI=1S/C18H27N3O4/c1-4-6-9-21-11-13(10-15(21)17(22)19-5-2)20-18(23)16-8-7-14(25-16)12-24-3/h4,6-8,13,15H,5,9-12H2,1-3H3,(H,19,22)(H,20,23)/b6-4+/t13-,15-/m0/s1
• InChIKey: KWGLBNHNDWUFKI-VZFYUFDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-{[5-(methoxymethyl)-2-furoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3393438
• LogD (pH = 7.4): 0.42430833
• Log P: 0.4517989
• Molar Refractivity: 96.5879 cm^3
• Polarizability: 36.46136 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.31
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8