(2S,4R)-4-amino-N-ethyl-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 699617
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)Oc1ccccc1)N
• InChI: InChI=1S/C18H21N3O4/c1-2-20-17(22)14-10-12(19)11-21(14)18(23)15-8-9-16(25-15)24-13-6-4-3-5-7-13/h3-9,12,14H,2,10-11,19H2,1H3,(H,20,22)/t12-,14+/m1/s1
• InChIKey: YUOFUQWNWNHEOM-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(5-phenoxy-2-furoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4038713
• LogD (pH = 7.4): -1.2017804
• Log P: 0.53576213
• Molar Refractivity: 90.6286 cm^3
• Polarizability: 35.295048 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -2.92
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5