N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 517551
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C20H22N4O4/c1-13-3-5-18(27-13)16-10-24(11-17(16)22-14(2)25)20(26)19-6-4-15(28-19)9-23-8-7-21-12-23/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: GBWRFPPYQYSXOO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49683893
• LogD (pH = 7.4): -0.032253988
• Log P: 0.029337019
• Molar Refractivity: 101.4677 cm^3
• Polarizability: 38.038124 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.6
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 5