(2S,4R)-4-(2-ethoxyacetamido)-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 574536
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)COCC)C(=O)c1cocc1
• Canonical SMILES: CCOCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccoc1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H27N3O5/c1-4-20(5-2)18(24)15-9-14(19-16(22)12-25-6-3)10-21(15)17(23)13-7-8-26-11-13/h7-8,11,14-15H,4-6,9-10,12H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: MCKCUPNDOCRTRL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-ethoxyacetamido)-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-ethoxyacetamido)-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(ethoxyacetyl)amino]-N,N-diethyl-1-(3-furoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39180017
• LogD (pH = 7.4): -0.39180028
• Log P: -0.39180014
• Molar Refractivity: 95.5481 cm^3
• Polarizability: 36.454693 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -2.67
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 8