(2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 532105
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)c2c(NC(=O)c3oc(cc3)C)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC(=O)c1ccc(o1)C)N
• InChI: InChI=1S/C20H24N4O4/c1-3-22-18(25)16-10-13(21)11-24(16)20(27)14-6-4-5-7-15(14)23-19(26)17-9-8-12(2)28-17/h4-9,13,16H,3,10-11,21H2,1-2H3,(H,22,25)(H,23,26)/t13-,16+/m1/s1
• InChIKey: SEGDEWQWYPQCEA-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{2-[(5-methyl-2-furoyl)amino]benzoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686386
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0519967
• LogD (pH = 7.4): -0.84989864
• Log P: 0.88763005
• Molar Refractivity: 105.8177 cm^3
• Polarizability: 39.35087 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.53
• LOG S: -2.46
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 5