(2S,4S)-N-ethyl-1-(furan-3-carbonyl)-4-hexanamidopyrrolidine-2-carboxamide

• ChemBase ID: 770541
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccoc1)C(=O)NCC
• InChI: InChI=1S/C18H27N3O4/c1-3-5-6-7-16(22)20-14-10-15(17(23)19-4-2)21(11-14)18(24)13-8-9-25-12-13/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: HCUAREUUIWGWTK-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(furan-3-carbonyl)-4-hexanamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(furan-3-carbonyl)-4-hexanamidopyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-furoyl)-4-(hexanoylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8792711
• LogD (pH = 7.4): 0.87927127
• Log P: 0.87927127
• Molar Refractivity: 93.1307 cm^3
• Polarizability: 35.721317 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.34
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8