(2S,4S)-N-ethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 323092
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(=O)cc(o2)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H27N3O5/c1-3-20-18(24)16-9-13(11-22(16)14-4-6-26-7-5-14)21-19(25)17-10-15(23)8-12(2)27-17/h8,10,13-14,16H,3-7,9,11H2,1-2H3,(H,20,24)(H,21,25)/t13-,16-/m0/s1
• InChIKey: BGDRVQMXOIFHEJ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(6-methyl-4-oxopyran-2-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1309125
• LogD (pH = 7.4): -0.87731576
• Log P: -0.7708743
• Molar Refractivity: 102.1374 cm^3
• Polarizability: 38.51982 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.48
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5