(2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 697857
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1ccco1
• InChI: InChI=1S/C15H21N3O5/c1-3-16-14(20)11-7-10(8-18(11)13(19)9-22-2)17-15(21)12-5-4-6-23-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,11-/m0/s1
• InChIKey: PKZAYTRFTOTFCB-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(2-furoylamino)-1-(methoxyacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.0317 cm^3
• Polarizability: 30.983294 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.0325985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.409091
• LogD (pH = 7.4): -1.4090911
• Log P: -1.409091

供应商提供(Chembridge)

• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.21