(2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 824861
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccoc1
• InChI: InChI=1S/C19H27N3O4/c1-4-7-8-17(23)22-12-15(20-18(24)14-9-10-26-13-14)11-16(22)19(25)21(5-2)6-3/h4,7,9-10,13,15-16H,5-6,8,11-12H2,1-3H3,(H,20,24)/b7-4+/t15-,16+/m1/s1
• InChIKey: FXBZQPOWHPOGTN-YFWHOBGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(3-furoylamino)-1-[(3E)-pent-3-enoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6532649
• LogD (pH = 7.4): 0.6532649
• Log P: 0.65326494
• Molar Refractivity: 99.2916 cm^3
• Polarizability: 37.30629 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.85
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7