(2S,4R)-N,N-diethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-propylpyrrolidine-2-carboxamide

• ChemBase ID: 515548
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCC)C(=O)N(CC)CC)cc(=O)cc(o1)C
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H29N3O4/c1-5-8-22-12-14(10-16(22)19(25)21(6-2)7-3)20-18(24)17-11-15(23)9-13(4)26-17/h9,11,14,16H,5-8,10,12H2,1-4H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: OZRVIJSFCUKVGT-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1105585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6005578
• LogD (pH = 7.4): 0.62836796
• Log P: 0.727754
• Molar Refractivity: 102.5798 cm^3
• Polarizability: 38.51621 Å^3
• Polar Surface Area: 78.95 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: 0.31
• LOG S: -3.42
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7