(2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 690256
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CO)CC
• InChI: InChI=1S/C16H25N3O4/c1-3-18(4-2)16(22)14-7-13(17-15(21)10-20)9-19(14)8-12-5-6-23-11-12/h5-6,11,13-14,20H,3-4,7-10H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RMDMPPXUTGXLLM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-(3-furylmethyl)-4-(glycoloylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7714032
• LogD (pH = 7.4): -0.7977552
• Log P: -0.74833024
• Molar Refractivity: 85.7192 cm^3
• Polarizability: 33.17651 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.47
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7