(2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 518445
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cocc2)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1cocc1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(4-2)20(26)18-10-17(22-19(25)16-7-9-27-14-16)13-24(18)12-15-6-5-8-21-11-15/h5-9,11,14,17-18H,3-4,10,12-13H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: WZXYQULJWNUYOG-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-(3-furoylamino)-1-(pyridin-3-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14196476
• LogD (pH = 7.4): 0.6735702
• Log P: 0.7054198
• Molar Refractivity: 102.5306 cm^3
• Polarizability: 39.161175 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.12
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7